smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000001489348 561676182 /nfs/dbraw/zinc/67/61/82/561676182.db2.gz QOKFRQVFMZFNBC-UHFFFAOYSA-N 0 0 552.329 1.680 1 0 in-vitro KDAFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)nc2c(=O)n(CCC)c1=O ZINC000001490469 561676236 /nfs/dbraw/zinc/67/62/36/561676236.db2.gz NIXWFDNYUWLKLC-UHFFFAOYSA-N 0 0 508.535 1.489 1 0 KDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cnnn1 ZINC000001490903 561676271 /nfs/dbraw/zinc/67/62/71/561676271.db2.gz DHOBJWJXJBHSOA-UHFFFAOYSA-N 0 0 517.884 1.026 1 0 KDAFRN CC(C)C[C@H]([NH2+][C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-])C(=O)NCc1nnn(C)n1 ZINC000001538488 561676939 /nfs/dbraw/zinc/67/69/39/561676939.db2.gz SHHQJBCQHBRODF-UXHICEINSA-N 0 0 507.551 1.123 1 0 KDAFRN NC(=[NH2+])NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])s2)c1 ZINC000001549901 561677443 /nfs/dbraw/zinc/67/74/43/561677443.db2.gz WEXQBLSMARBRMG-KRWDZBQOSA-N 0 0 501.590 1.560 1 0 KDAFRN CCOc1ccc(-n2c(=O)n3c(Nc4ccc(Cl)cc4)nc4c(c(=O)n(C)c(=O)n4C)n3c2=O)cc1 ZINC000001857723 561679593 /nfs/dbraw/zinc/67/95/93/561679593.db2.gz MDIVIFBDHKAGDB-UHFFFAOYSA-N 0 0 509.910 1.291 1 0 KDAFRN CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C ZINC000003787990 561682426 /nfs/dbraw/zinc/68/24/26/561682426.db2.gz VHVFXVABELLFGS-JYJNAYRXSA-N 0 0 528.519 1.951 1 0 KDAFRN COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C ZINC000003807259 561682687 /nfs/dbraw/zinc/68/26/87/561682687.db2.gz ZOXOKTJHZSUHRJ-XZOQPEGZSA-N 0 0 601.726 1.766 1 0 in-vivo KDAFRN CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]CCc1c[nH]cn1)C(C)C)C(=O)[O-] ZINC000003824462 561683309 /nfs/dbraw/zinc/68/33/09/561683309.db2.gz RDECPKAPXFKZRQ-FKBYEOEOSA-N 0 0 501.653 1.842 1 0 KDAFRN [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)c1nccs1 ZINC000003832082 561683526 /nfs/dbraw/zinc/68/35/26/561683526.db2.gz GBGSLJOXHGXFTF-ZCNNSNEGSA-N 0 0 521.684 1.944 1 0 KDAFRN CCCCS(=O)(=O)N[C@H](CCCc1ccc2[nH]c(=O)n(CCC3CC[NH2+]CC3)c(=O)c2c1)C(=O)[O-] ZINC000003838360 561683848 /nfs/dbraw/zinc/68/38/48/561683848.db2.gz POZHCTREGPJIEP-OAQYLSRUSA-N 0 0 508.641 1.575 1 0 KDAFRN CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000003842227 561683876 /nfs/dbraw/zinc/68/38/76/561683876.db2.gz PMBUDILHPXTDNY-UHFFFAOYSA-N 0 0 532.575 1.306 1 0 KDAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000003842454 561683866 /nfs/dbraw/zinc/68/38/66/561683866.db2.gz NQXYZAIBCVSURW-KZEOBUNESA-N 0 0 520.341 1.595 1 0 KDAFRN CCCCS(=O)(=O)N[C@H](CCCc1ccc2c(c1)c(=O)n(CCC1CC[NH2+]CC1)c(=O)n2C)C(=O)[O-] ZINC000003842592 561683987 /nfs/dbraw/zinc/68/39/87/561683987.db2.gz KMSFATUXXYJTBE-OAQYLSRUSA-N 0 0 522.668 1.585 1 0 KDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(C4CC4)c4cc(N5CC[NH2+]CC5)c(F)cc4c3=O)S[C@H]12 ZINC000003914921 561684516 /nfs/dbraw/zinc/68/45/16/561684516.db2.gz PNDNMTDXTWZSAH-MERTXCKOSA-N 0 0 558.588 1.250 1 0 KDAFRN CN(C(=O)c1ccccc1)[C@@H](CCCNC(N)=[NH2+])C(=O)NCC1=C[C@@H](CC(=O)[O-])C(=O)N(c2ccccc2)CC1 ZINC000003915233 561684661 /nfs/dbraw/zinc/68/46/61/561684661.db2.gz NCXZETWOZDSFLY-UPVQGACJSA-N 0 0 548.644 1.961 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1cc2c(s1)CCN(CCC1CC[NH2+]CC1)C2=O)NS(=O)(=O)c1ccccc1 ZINC000003915924 561684887 /nfs/dbraw/zinc/68/48/87/561684887.db2.gz XJCXTPBGVGQFQE-IBGZPJMESA-N 0 0 534.660 1.298 1 0 KDAFRN CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2c(s1)CCN(CCC1CC[NH2+]CC1)C2=O)C(=O)[O-] ZINC000003915929 561684903 /nfs/dbraw/zinc/68/49/03/561684903.db2.gz PHUMOPWNAGNFQT-KRWDZBQOSA-N 0 0 514.670 1.039 1 0 KDAFRN CCCCS(=O)(=O)N[C@@H](CNC(=O)c1csc2c1C(=O)N(CCC1CC[NH2+]CC1)CC2)C(=O)[O-] ZINC000003915935 561684912 /nfs/dbraw/zinc/68/49/12/561684912.db2.gz NHMUWOLEQWZUJQ-KRWDZBQOSA-N 0 0 514.670 1.039 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1cc2c(s1)CCN(CCC1CC[NH2+]CC1)C2=O)NC(=O)NCc1ccccc1 ZINC000003915942 561684914 /nfs/dbraw/zinc/68/49/14/561684914.db2.gz IPNHVRPMQDJQHL-FQEVSTJZSA-N 0 0 527.647 1.819 1 0 KDAFRN CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)NC(=O)CC[C@H](N)C(=O)OCC ZINC000003916162 561684975 /nfs/dbraw/zinc/68/49/75/561684975.db2.gz VHXBSZCNVRHQOU-HOTGVXAUSA-N 0 0 533.003 1.224 1 0 KDAFRN COc1cccc(C(=O)N[C@H]2[C@H](n3cnc4c3ncnc4NCc3ccccc3C)O[C@H](CO)[C@H]2O)c1 ZINC000003919771 561685556 /nfs/dbraw/zinc/68/55/56/561685556.db2.gz QHYNPSDNHHLAEY-LMTWLMQPSA-N 0 0 504.547 1.805 1 0 KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000003920090 561685694 /nfs/dbraw/zinc/68/56/94/561685694.db2.gz QGJKHQRFJGLJLV-VFFRCKCKSA-N 0 0 708.948 1.754 1 0 KDAFRN COc1ccc(C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 ZINC000003920091 561685623 /nfs/dbraw/zinc/68/56/23/561685623.db2.gz QLXHRYKGTCSNKH-STVCLKQXSA-N 0 0 738.974 1.762 1 0 KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1 ZINC000003920092 561685688 /nfs/dbraw/zinc/68/56/88/561685688.db2.gz PZESREMCLYKFKF-CNVVMEKNSA-N 0 0 694.921 1.884 1 0 KDAFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC)n1cccc(NC(=O)c2cc(C)on2)c1=O ZINC000003925323 561686408 /nfs/dbraw/zinc/68/64/08/561686408.db2.gz ULUGRMVVZIBKKS-IAQSFYBOSA-N 0 0 513.551 1.478 1 0 KDAFRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O ZINC000003925707 561686508 /nfs/dbraw/zinc/68/65/08/561686508.db2.gz QXHNYZQKWOKULQ-QPGFMSSHSA-N 0 0 705.651 1.572 1 0 in-vitro KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1 ZINC000003931093 561687505 /nfs/dbraw/zinc/68/75/05/561687505.db2.gz SVIMUPSLLBQFMS-PFWSVGDOSA-N 0 0 608.802 1.330 1 0 KDAFRN CS(=O)(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000003933020 561687903 /nfs/dbraw/zinc/68/79/03/561687903.db2.gz ZVDBIMWPWVSMPA-HSZRJFAPSA-N 0 0 579.060 1.683 1 0 KDAFRN NC(=[NH2+])N1CCC[C@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000003933025 561687942 /nfs/dbraw/zinc/68/79/42/561687942.db2.gz FHCQLMSOTXBNCN-AKFKNWHVSA-N 0 0 540.665 1.961 1 0 KDAFRN CC(=O)N[C@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O ZINC000003933944 561688037 /nfs/dbraw/zinc/68/80/37/561688037.db2.gz WMFBGXXJQTWHFB-VOQLAZDYSA-N 0 0 625.726 1.979 1 0 KDAFRN CCO[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000003935277 561688367 /nfs/dbraw/zinc/68/83/67/561688367.db2.gz GQUBJSPCTRAWQA-ZSSFXJDQSA-N 0 0 640.844 1.466 1 0 KDAFRN CCCO[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000003935279 561688354 /nfs/dbraw/zinc/68/83/54/561688354.db2.gz QYPDSNCYTUHFDC-BAVNHPSISA-N 0 0 654.871 1.856 1 0 KDAFRN CCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000003938003 561688736 /nfs/dbraw/zinc/68/87/36/561688736.db2.gz KOKNYEMMHABSGG-SNAGFYABSA-N 0 0 639.798 1.522 1 0 KDAFRN CC[C@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N1C ZINC000003938026 561688697 /nfs/dbraw/zinc/68/86/97/561688697.db2.gz UFEYLNCFHINWFJ-YQYWIAHVSA-N 0 0 555.669 1.388 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1ccc(N2CCC(NC3=[NH+]CCCN3)CC2)c(Cl)c1)NS(=O)(=O)c1ccccc1 ZINC000003941508 561689303 /nfs/dbraw/zinc/68/93/03/561689303.db2.gz WWPKVHRHQNABNG-NRFANRHFSA-N 0 0 563.080 1.409 1 0 KDAFRN COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O ZINC000003944727 561689905 /nfs/dbraw/zinc/68/99/05/561689905.db2.gz MLGCATYQZVMGBG-PBWVOLNLSA-N 0 0 514.531 1.809 1 0 in-vitro KDAFRN CCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1 ZINC000003948044 561690158 /nfs/dbraw/zinc/69/01/58/561690158.db2.gz RJUXWBNDZWRQEF-STFMRPPXSA-N 0 0 625.771 1.132 1 0 KDAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)N3CCOCC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003949853 561690293 /nfs/dbraw/zinc/69/02/93/561690293.db2.gz HOLRMWULFWAVDM-AZIXLERZSA-N 0 0 548.570 1.281 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1cc2cc(OCC3CC[NH2+]CC3)ccc2[nH]1)NS(=O)(=O)c1ccccc1 ZINC000003952133 561690543 /nfs/dbraw/zinc/69/05/43/561690543.db2.gz CFKZYRJYUHWTIW-QFIPXVFZSA-N 0 0 500.577 1.708 1 0 in-vivo KDAFRN COc1ccc(CNc2nc(N(CCO)CCO)nc3c(NCc4ccc(OC)cc4)nc(N(CCO)CCO)nc23)cc1 ZINC000003974549 561691764 /nfs/dbraw/zinc/69/17/64/561691764.db2.gz YLCHOQKGZQGCKW-UHFFFAOYSA-N 0 0 608.700 1.243 1 0 KDAFRN CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000003974802 561691814 /nfs/dbraw/zinc/69/18/14/561691814.db2.gz NJEYLEUCEPGDMG-PBYHWFFKSA-N 0 0 556.704 1.635 1 0 KDAFRN OC[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(Cl)nc3NCc1cccc(I)c1)[C@H](O)[C@@H]2O ZINC000003975387 561691934 /nfs/dbraw/zinc/69/19/34/561691934.db2.gz ISZYFLVJJCPYGN-NFPQMFLLSA-N 0 0 527.750 1.972 1 0 KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1 ZINC000003981047 561692539 /nfs/dbraw/zinc/69/25/39/561692539.db2.gz DFJFFIIAHYRMCJ-STVCLKQXSA-N 0 0 720.959 1.980 1 0 KDAFRN CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=[NH+]C[C@@H](F)CN3)c2)CC1)C(=O)[O-] ZINC000003988242 561692999 /nfs/dbraw/zinc/69/29/99/561692999.db2.gz KBFHSTNZWSMOOM-FQEVSTJZSA-N 0 0 506.579 1.660 1 0 KDAFRN CC(C)OC(=O)C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000003989292 561693187 /nfs/dbraw/zinc/69/31/87/561693187.db2.gz WQIKVOZGRZYJOV-HBMCJLEFSA-N 0 0 524.659 1.125 1 0 KDAFRN CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004099055 560196316 /nfs/dbraw/zinc/19/63/16/560196316.db2.gz BYVOPVHMRPAMSI-QORCZRPOSA-N 0 0 561.724 1.517 1 0 in-vitro KDAFRN CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004099056 560196350 /nfs/dbraw/zinc/19/63/50/560196350.db2.gz BYVOPVHMRPAMSI-NDBXHCKUSA-N 0 0 561.724 1.517 1 0 in-vitro KDAFRN CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004099057 560196310 /nfs/dbraw/zinc/19/63/10/560196310.db2.gz BYVOPVHMRPAMSI-OJJQZRKESA-N 0 0 561.724 1.517 1 0 in-vitro KDAFRN CC(=[NH2+])N1CCC(Oc2ccc(C(=O)N[C@@H](COc3cc(C(N)=[NH2+])ccc3CC(=O)C(=O)[O-])CC(=O)[O-])cc2)CC1 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ZINC000013489264 561715713 /nfs/dbraw/zinc/71/57/13/561715713.db2.gz PFZIJAVARPSGTC-OALUTQOASA-N 0 0 510.576 1.031 1 0 KDAFRN COC(=O)[C@@H](CSc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489265 561715730 /nfs/dbraw/zinc/71/57/30/561715730.db2.gz PFZIJAVARPSGTC-RTBURBONSA-N 0 0 510.576 1.031 1 0 KDAFRN COC(=O)[C@H](CSc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489266 561715715 /nfs/dbraw/zinc/71/57/15/561715715.db2.gz PFZIJAVARPSGTC-MOPGFXCFSA-N 0 0 510.576 1.031 1 0 KDAFRN COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489291 561715770 /nfs/dbraw/zinc/71/57/70/561715770.db2.gz BIYQZBZXGSLYFH-RBUKOAKNSA-N 0 0 516.624 1.304 1 0 KDAFRN COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489292 561715708 /nfs/dbraw/zinc/71/57/08/561715708.db2.gz BIYQZBZXGSLYFH-OALUTQOASA-N 0 0 516.624 1.304 1 0 KDAFRN COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489293 561715701 /nfs/dbraw/zinc/71/57/01/561715701.db2.gz BIYQZBZXGSLYFH-RTBURBONSA-N 0 0 516.624 1.304 1 0 KDAFRN COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000013489294 561715717 /nfs/dbraw/zinc/71/57/17/561715717.db2.gz BIYQZBZXGSLYFH-MOPGFXCFSA-N 0 0 516.624 1.304 1 0 KDAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C1=NO[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1 ZINC000013489876 561716042 /nfs/dbraw/zinc/71/60/42/561716042.db2.gz IRIZIXJMLPYTOY-XSEKTIEYSA-N 0 0 517.560 1.976 1 0 KDAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C1=NO[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1 ZINC000013489877 561716017 /nfs/dbraw/zinc/71/60/17/561716017.db2.gz IRIZIXJMLPYTOY-QOPOCTTISA-N 0 0 517.560 1.976 1 0 KDAFRN [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)c1ncco1 ZINC000013491435 561716293 /nfs/dbraw/zinc/71/62/93/561716293.db2.gz NSALQIMQNPBGBB-ZCNNSNEGSA-N 0 0 505.616 1.475 1 0 KDAFRN 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1.368 1 0 KDAFRN O=C1CCNC(=O)COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)N1 ZINC000013537324 561717938 /nfs/dbraw/zinc/71/79/38/561717938.db2.gz CNGULIMOMYJRBP-WMZHIEFXSA-N 0 0 505.015 1.911 1 0 in-vitro KDAFRN CC(=O)Nc1ccc(Cc2nc3c([nH]2)n(C[C@@H]2CC2(CO)CO)c(=O)n(Cc2ccccc2F)c3=O)cc1 ZINC000013554330 561718528 /nfs/dbraw/zinc/71/85/28/561718528.db2.gz UHUCOVLUFFBLGY-IBGZPJMESA-N 0 0 521.549 1.614 1 0 KDAFRN CCOC(=O)[C@@H]1[C@@H](C(=O)OCc2ccccc2)N1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000013556397 561718680 /nfs/dbraw/zinc/71/86/80/561718680.db2.gz GPJIGEYCMUWWKC-FOPVIYQBSA-N 0 0 519.595 1.928 1 0 KDAFRN CCCn1c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2c(=O)n(CCC)c1=O ZINC000013559747 561719580 /nfs/dbraw/zinc/71/95/80/561719580.db2.gz DBWQRFKXNBVPGA-UHFFFAOYSA-N 0 0 509.523 1.853 1 0 in-vitro KDAFRN CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 ZINC000013559843 561719636 /nfs/dbraw/zinc/71/96/36/561719636.db2.gz JQHOZMKXYHOKJG-VJBMBRPKSA-N 0 0 512.607 1.626 1 0 KDAFRN CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(N)=[NH2+])cc1)C(=O)N2C)C(=O)[O-] ZINC000013560400 561719704 /nfs/dbraw/zinc/71/97/04/561719704.db2.gz UPXHUSNAOBHJAE-SFHVURJKSA-N 0 0 530.582 1.490 1 0 KDAFRN CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC(=O)N(c3ccc(C(N)=[NH2+])cc3)C2=O)CC1)C(=O)[O-] ZINC000013560416 561719716 /nfs/dbraw/zinc/71/97/16/561719716.db2.gz LVTBVIICWXMTGK-SFHVURJKSA-N 0 0 515.567 1.602 1 0 KDAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)N(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013560680 561719886 /nfs/dbraw/zinc/71/98/86/561719886.db2.gz KIEZNTAZCATJGI-MYDCNYLUSA-N 0 0 506.533 1.510 1 0 KDAFRN Cn1c2nc3nc(NCCN4CCN(c5ccccc5)CC4)c(Br)cn3c2c(=O)n(C)c1=O ZINC000013560948 561719876 /nfs/dbraw/zinc/71/98/76/561719876.db2.gz PXZWTBDFTVDUSY-UHFFFAOYSA-N 0 0 513.400 1.277 1 0 KDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cncn1 ZINC000013579391 561719951 /nfs/dbraw/zinc/71/99/51/561719951.db2.gz QTYJLSSXENXPIA-UHFFFAOYSA-N 0 0 501.885 1.788 1 0 KDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cnnn1 ZINC000013579393 561719923 /nfs/dbraw/zinc/71/99/23/561719923.db2.gz QXLCIUFWQIKEDT-UHFFFAOYSA-N 0 0 501.885 1.788 1 0 KDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1 ZINC000013579395 561719935 /nfs/dbraw/zinc/71/99/35/561719935.db2.gz UNSWJELYNVXEDB-UHFFFAOYSA-N 0 0 502.873 1.183 1 0 KDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nn[nH]n1 ZINC000013579397 561719954 /nfs/dbraw/zinc/71/99/54/561719954.db2.gz HVWKPDRACAPPCI-UHFFFAOYSA-N 0 0 501.885 1.992 1 0 KDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cncn1 ZINC000013579403 561719965 /nfs/dbraw/zinc/71/99/65/561719965.db2.gz FQHCOAQMFOJVFW-UHFFFAOYSA-N 0 0 516.896 1.631 1 0 KDAFRN O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cncn1 ZINC000013579412 561719939 /nfs/dbraw/zinc/71/99/39/561719939.db2.gz NGCCYCZTUNKBJM-UHFFFAOYSA-N 0 0 516.896 1.631 1 0 KDAFRN O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000013579426 561719969 /nfs/dbraw/zinc/71/99/69/561719969.db2.gz WTMZVIILZZXXFO-UHFFFAOYSA-N 0 0 501.885 1.788 1 0 KDAFRN O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000013579430 561719937 /nfs/dbraw/zinc/71/99/37/561719937.db2.gz MQPQHCSONVFZIT-UHFFFAOYSA-N 0 0 517.884 1.026 1 0 KDAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H]1CCc2ccc(NC(=O)OCc3ccccc3)c(=O)n21 ZINC000013586995 561720527 /nfs/dbraw/zinc/72/05/27/561720527.db2.gz ALSNZOFJLBBTSS-KYKOGCHKSA-N 0 0 510.547 1.954 1 0 KDAFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCc2ccc(NC(=O)c3cc(C)on3)c(=O)n21 ZINC000013586997 561720514 /nfs/dbraw/zinc/72/05/14/561720514.db2.gz LXGXZIIHMAJEPO-MTPUFMCKSA-N 0 0 511.535 1.015 1 0 KDAFRN COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)CO)cc1)NC(C)=O ZINC000013587214 561720632 /nfs/dbraw/zinc/72/06/32/561720632.db2.gz ZCCZDEVJMRKPRL-IBGZPJMESA-N 0 0 501.536 1.132 1 0 KDAFRN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCCOc1ccc(C(N)=[NH2+])cc1 ZINC000013605050 561721709 /nfs/dbraw/zinc/72/17/09/561721709.db2.gz TUXQPGXVEHHULH-SFTDATJTSA-N 0 0 528.562 1.085 1 0 KDAFRN CC(=O)OCCN1C(=O)c2c(c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1=O ZINC000013644570 561722440 /nfs/dbraw/zinc/72/24/40/561722440.db2.gz TWMNWGSXBLEMAX-UHFFFAOYSA-N 0 0 510.528 1.477 1 0 KDAFRN CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O ZINC000013678658 561724383 /nfs/dbraw/zinc/72/43/83/561724383.db2.gz ZDAQGKFKGMFFLH-KSVNGYGVSA-N 0 0 507.979 1.345 1 0 KDAFRN Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O ZINC000013678688 561724408 /nfs/dbraw/zinc/72/44/08/561724408.db2.gz UXGHXWPOAVXIAX-GRXQJBFDSA-N 0 0 505.000 1.595 1 0 KDAFRN COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1ccc(N2CCOCC2)nc1 ZINC000013681481 561724673 /nfs/dbraw/zinc/72/46/73/561724673.db2.gz OTYOUOXAYCFWNN-WMTXJRDZSA-N 0 0 513.620 1.946 1 0 KDAFRN COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1ccc(N2CCOCC2)nc1 ZINC000013681484 561724625 /nfs/dbraw/zinc/72/46/25/561724625.db2.gz OTYOUOXAYCFWNN-ZDXQCDESSA-N 0 0 513.620 1.946 1 0 KDAFRN CC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C ZINC000013687111 561724753 /nfs/dbraw/zinc/72/47/53/561724753.db2.gz HTBLUGOJFIVOES-QNEHVPJASA-N 0 0 523.652 1.609 1 0 KDAFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000013739987 561725946 /nfs/dbraw/zinc/72/59/46/561725946.db2.gz VHVFXVABELLFGS-XHSDSOJGSA-N 0 0 528.519 1.951 1 0 KDAFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnnn1C ZINC000013740112 561725942 /nfs/dbraw/zinc/72/59/42/561725942.db2.gz XKOQWENADWOZLT-UFYCRDLUSA-N 0 0 513.599 1.476 1 0 KDAFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnn(C)n1 ZINC000013740113 561725917 /nfs/dbraw/zinc/72/59/17/561725917.db2.gz 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Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)C2=NO[C@H](CCCCNc3[nH]cc[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000013803607 561731056 /nfs/dbraw/zinc/73/10/56/561731056.db2.gz XSWBDJJHLSCEQS-IEBWSBKVSA-N 0 0 520.612 1.610 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2[nH]cc[nH+]2)c1)NS(=O)(=O)c1ccccc1 ZINC000013803638 561731060 /nfs/dbraw/zinc/73/10/60/561731060.db2.gz MNUAKHJZUZOURO-IBGZPJMESA-N 0 0 511.564 1.423 1 0 KDAFRN Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3[nH]cc[nH+]3)c2)C(=O)[O-])cc1 ZINC000013803640 561731088 /nfs/dbraw/zinc/73/10/88/561731088.db2.gz CJNNFXROLIUTAK-FQEVSTJZSA-N 0 0 525.591 1.732 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=[NH+]CCN2)c1)NC(=O)OCc1ccccc1 ZINC000013803643 561731068 /nfs/dbraw/zinc/73/10/68/561731068.db2.gz JYPXJVSIGAJMKK-FQEVSTJZSA-N 0 0 507.551 1.085 1 0 KDAFRN O=C([O-])[C@H](CNC(=O)c1cccc2c1cnn2CCCNC1=[NH+]CCN1)NC(=O)OCc1ccccc1 ZINC000013803679 561731131 /nfs/dbraw/zinc/73/11/31/561731131.db2.gz PMYKPYVULHEBGS-FQEVSTJZSA-N 0 0 507.551 1.085 1 0 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CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013816909 561732107 /nfs/dbraw/zinc/73/21/07/561732107.db2.gz JKFTVCUSFUITBA-UXSWERMXSA-N 0 0 519.576 1.132 1 0 KDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818282 561732242 /nfs/dbraw/zinc/73/22/42/561732242.db2.gz VQWKJQIMZSXOOI-UHFFFAOYSA-N 0 0 504.613 1.081 1 0 KDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(CC(C)(C)C)c(=O)n(C)c2=O ZINC000013818303 561732221 /nfs/dbraw/zinc/73/22/21/561732221.db2.gz WZODXODQWQBUJQ-UHFFFAOYSA-N 0 0 518.640 1.471 1 0 KDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(C[C@@H](C)CC)c(=O)n(C)c2=O ZINC000013818306 561732413 /nfs/dbraw/zinc/73/24/13/561732413.db2.gz XYGCCBOIDAQYKM-INIZCTEOSA-N 0 0 518.640 1.471 1 0 KDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(C[C@H](C)CC)c(=O)n(C)c2=O ZINC000013818309 561732367 /nfs/dbraw/zinc/73/23/67/561732367.db2.gz XYGCCBOIDAQYKM-MRXNPFEDSA-N 0 0 518.640 1.471 1 0 KDAFRN CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818346 561732328 /nfs/dbraw/zinc/73/23/28/561732328.db2.gz KDDNMWXNVUUAFF-UHFFFAOYSA-N 0 0 518.640 1.471 1 0 KDAFRN CC(C)Cn1c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC(C)C)nc2c(=O)n(C)c1=O ZINC000013818348 561732384 /nfs/dbraw/zinc/73/23/84/561732384.db2.gz ISOBGAUMEBQSDA-UHFFFAOYSA-N 0 0 518.640 1.470 1 0 KDAFRN CC(C)COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818350 561732342 /nfs/dbraw/zinc/73/23/42/561732342.db2.gz YIHKDAOTSRZNCG-UHFFFAOYSA-N 0 0 532.667 1.717 1 0 KDAFRN CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818357 561732337 /nfs/dbraw/zinc/73/23/37/561732337.db2.gz MXOVYFQUFIHGSM-UHFFFAOYSA-N 0 0 532.667 1.861 1 0 KDAFRN CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818358 561732417 /nfs/dbraw/zinc/73/24/17/561732417.db2.gz LFBNCQLVSJQTJM-UHFFFAOYSA-N 0 0 518.640 1.471 1 0 KDAFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1N=NC(=S)S1 ZINC000013818444 561732408 /nfs/dbraw/zinc/73/24/08/561732408.db2.gz BUTLOPCSKDMNBW-LRDDRELGSA-N 0 0 509.610 1.999 1 0 KDAFRN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1 ZINC000013818816 561732401 /nfs/dbraw/zinc/73/24/01/561732401.db2.gz VDXAXVGFABNSET-UHFFFAOYSA-N 0 0 508.560 1.667 1 0 KDAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819027 561732463 /nfs/dbraw/zinc/73/24/63/561732463.db2.gz NHIDZXMAMOZUNW-YGWSKSRPSA-N 0 0 511.575 1.805 1 0 KDAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819030 561732461 /nfs/dbraw/zinc/73/24/61/561732461.db2.gz NHIDZXMAMOZUNW-OYSWMMLKSA-N 0 0 511.575 1.805 1 0 KDAFRN C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830070 561733259 /nfs/dbraw/zinc/73/32/59/561733259.db2.gz XOOFRCQZUWNQQU-NAKXQSJBSA-N 0 0 530.578 1.206 1 0 KDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@@H]3CCCN(C(N)=[NH2+])C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000013860508 561734634 /nfs/dbraw/zinc/73/46/34/561734634.db2.gz BNMILYWGHGKPSE-KSZLIROESA-N 0 0 508.620 1.448 1 0 KDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@H]3CCCN(C(N)=[NH2+])C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000013860509 561734595 /nfs/dbraw/zinc/73/45/95/561734595.db2.gz BNMILYWGHGKPSE-KURKYZTESA-N 0 0 508.620 1.448 1 0 KDAFRN NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)CCCCCc3ccccc3)CC2)[C@@H]1C(=O)[O-] ZINC000013860510 561734588 /nfs/dbraw/zinc/73/45/88/561734588.db2.gz SRYPZDXBHVVNEL-CTNGQTDRSA-N 0 0 500.600 1.229 1 0 KDAFRN O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1 ZINC000013860554 561734636 /nfs/dbraw/zinc/73/46/36/561734636.db2.gz XJEBMYGPXQJVFF-FBLLAGFSSA-N 0 0 507.568 1.759 1 0 KDAFRN NS(=O)(=O)c1cc(C(=O)N2CCN(C[C@@H](O)COc3cccc4c3CCC(=O)N4)CC2)ccc1Cl ZINC000013861207 561734639 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[NH3+]CCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[N-]C(=O)NC2=O)CC1 ZINC000022933640 561760490 /nfs/dbraw/zinc/76/04/90/561760490.db2.gz IUOUVCOHELGZDO-UHFFFAOYSA-N 0 0 502.369 1.379 1 0 KDAFRN CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CC[NH+](CC(=O)[O-])CC1)CCCC3)C(=O)N2 ZINC000023310418 561761600 /nfs/dbraw/zinc/76/16/00/561761600.db2.gz BPMIILWVKNVIKR-JWGURIENSA-N 0 0 541.674 1.929 1 0 KDAFRN O=C1[C@H]2Cc3ccccc3CN2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1 ZINC000023478185 561762321 /nfs/dbraw/zinc/76/23/21/561762321.db2.gz AGDXSBRQWSRVSZ-PSWAGMNNSA-N 0 0 514.586 1.297 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C ZINC000024495650 561762274 /nfs/dbraw/zinc/76/22/74/561762274.db2.gz VZNNJZGVQVNHCM-CDNLURBZSA-N 0 0 633.742 1.540 1 0 in-vivo KDAFRN Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1 ZINC000024805568 561762493 /nfs/dbraw/zinc/76/24/93/561762493.db2.gz OFAZWNGNAATRSH-GWCXRDAXSA-N 0 0 658.863 1.428 1 0 in-vitro KDAFRN CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)[O-])cn4)cc3)CC2)ccc1O ZINC000025419152 561762794 /nfs/dbraw/zinc/76/27/94/561762794.db2.gz AYDIROIWJSURNI-DEOSSOPVSA-N 0 0 593.684 1.372 1 0 KDAFRN CC(C)[C@H](NC(=O)c1ccc(N2CCC([NH2+]C[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)[O-] ZINC000025421982 561762685 /nfs/dbraw/zinc/76/26/85/561762685.db2.gz REDWDSXTDOSSPR-ZEQRLZLVSA-N 0 0 548.662 1.895 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000025963658 561762878 /nfs/dbraw/zinc/76/28/78/561762878.db2.gz PFHINVNYVSTJQP-VAZFOVGVSA-N 0 0 744.935 1.770 1 0 KDAFRN COc1ccc(C2=NO[C@@](CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1 ZINC000025974214 561763447 /nfs/dbraw/zinc/76/34/47/561763447.db2.gz HUVITOZOLBEYGQ-DEOSSOPVSA-N 0 0 559.626 1.456 1 0 KDAFRN COc1ccc(C2=NO[C@](CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1 ZINC000025974223 561763443 /nfs/dbraw/zinc/76/34/43/561763443.db2.gz HUVITOZOLBEYGQ-XMMPIXPASA-N 0 0 559.626 1.456 1 0 KDAFRN NC(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025974904 561763500 /nfs/dbraw/zinc/76/35/00/561763500.db2.gz MCOXHAPTJCGWEO-HSZRJFAPSA-N 0 0 543.993 1.802 1 0 KDAFRN NC(=O)NC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025974911 561763522 /nfs/dbraw/zinc/76/35/22/561763522.db2.gz MCOXHAPTJCGWEO-QHCPKHFHSA-N 0 0 543.993 1.802 1 0 KDAFRN Nc1cc(C2=NO[C@@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025975703 561763474 /nfs/dbraw/zinc/76/34/74/561763474.db2.gz GWMQLCDSIBPQFB-QHCPKHFHSA-N 0 0 553.992 1.820 1 0 KDAFRN Nc1cc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025975713 561763525 /nfs/dbraw/zinc/76/35/25/561763525.db2.gz GWMQLCDSIBPQFB-HSZRJFAPSA-N 0 0 553.992 1.820 1 0 KDAFRN Nc1cc(C2=NO[C@@](CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025979069 561763624 /nfs/dbraw/zinc/76/36/24/561763624.db2.gz OZYBACPIVBLIER-QHCPKHFHSA-N 0 0 528.978 1.880 1 0 KDAFRN Nc1cc(C2=NO[C@](CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025979077 561763671 /nfs/dbraw/zinc/76/36/71/561763671.db2.gz OZYBACPIVBLIER-HSZRJFAPSA-N 0 0 528.978 1.880 1 0 KDAFRN CS(=O)(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1 ZINC000025980580 561763877 /nfs/dbraw/zinc/76/38/77/561763877.db2.gz TYOJRLVJXRQLFG-XMMPIXPASA-N 0 0 585.624 1.171 1 0 KDAFRN CS(=O)(=O)NC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1 ZINC000025980588 561763772 /nfs/dbraw/zinc/76/37/72/561763772.db2.gz TYOJRLVJXRQLFG-DEOSSOPVSA-N 0 0 585.624 1.171 1 0 KDAFRN CCCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025984733 561764131 /nfs/dbraw/zinc/76/41/31/561764131.db2.gz BPOXPDBMVNWHQX-VXKWHMMOSA-N 0 0 557.669 1.996 1 0 KDAFRN CCCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025984741 561764160 /nfs/dbraw/zinc/76/41/60/561764160.db2.gz BPOXPDBMVNWHQX-FCHUYYIVSA-N 0 0 557.669 1.996 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCn2ccnc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025984968 561764142 /nfs/dbraw/zinc/76/41/42/561764142.db2.gz BIFVBGHLDXAKOG-XZOQPEGZSA-N 0 0 595.678 1.093 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCn2ccnc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025984977 561764157 /nfs/dbraw/zinc/76/41/57/561764157.db2.gz BIFVBGHLDXAKOG-GOTSBHOMSA-N 0 0 595.678 1.093 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025985290 561764133 /nfs/dbraw/zinc/76/41/33/561764133.db2.gz LFFGXCHUIUEMCG-IZZNHLLZSA-N 0 0 684.793 1.175 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025985300 561764146 /nfs/dbraw/zinc/76/41/46/561764146.db2.gz LFFGXCHUIUEMCG-UIOOFZCWSA-N 0 0 684.793 1.175 1 0 KDAFRN CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025985725 561764223 /nfs/dbraw/zinc/76/42/23/561764223.db2.gz RYXXNZJDWSUNTN-SFTDATJTSA-N 0 0 543.642 1.606 1 0 KDAFRN CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025985734 561764245 /nfs/dbraw/zinc/76/42/45/561764245.db2.gz RYXXNZJDWSUNTN-LEWJYISDSA-N 0 0 543.642 1.606 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025986526 561764233 /nfs/dbraw/zinc/76/42/33/561764233.db2.gz RKPKFJWNGYASQH-IZZNHLLZSA-N 0 0 702.783 1.314 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025986537 561764241 /nfs/dbraw/zinc/76/42/41/561764241.db2.gz RKPKFJWNGYASQH-UIOOFZCWSA-N 0 0 702.783 1.314 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC2CC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025986689 561764224 /nfs/dbraw/zinc/76/42/24/561764224.db2.gz NZMCMOIXNALXMC-LEWJYISDSA-N 0 0 541.626 1.216 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC2CC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025986698 561764235 /nfs/dbraw/zinc/76/42/35/561764235.db2.gz NZMCMOIXNALXMC-SFTDATJTSA-N 0 0 541.626 1.216 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987243 561764370 /nfs/dbraw/zinc/76/43/70/561764370.db2.gz WIZKLFDOJHHCKL-XZOQPEGZSA-N 0 0 578.647 1.401 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987253 561764369 /nfs/dbraw/zinc/76/43/69/561764369.db2.gz WIZKLFDOJHHCKL-GOTSBHOMSA-N 0 0 578.647 1.401 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987650 561764362 /nfs/dbraw/zinc/76/43/62/561764362.db2.gz QEDBICOHBYUHKM-VQTJNVASSA-N 0 0 529.615 1.214 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987658 561764353 /nfs/dbraw/zinc/76/43/53/561764353.db2.gz QEDBICOHBYUHKM-PMACEKPBSA-N 0 0 529.615 1.214 1 0 KDAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccncc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025988070 561764372 /nfs/dbraw/zinc/76/43/72/561764372.db2.gz XNBZARYLEJBXGA-XZOQPEGZSA-N 0 0 578.647 1.401 1 0 KDAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccncc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025988081 561764365 /nfs/dbraw/zinc/76/43/65/561764365.db2.gz XNBZARYLEJBXGA-GOTSBHOMSA-N 0 0 578.647 1.401 1 0 KDAFRN CCCO[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000025989258 561764575 /nfs/dbraw/zinc/76/45/75/561764575.db2.gz QYPDSNCYTUHFDC-OMHFMZGQSA-N 0 0 654.871 1.856 1 0 KDAFRN CC[C@H](C)[C@H](NNCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC[NH3+])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000025989974 561764609 /nfs/dbraw/zinc/76/46/09/561764609.db2.gz MMRWVEGQCFSQTQ-PAGGWMLNSA-N 0 0 747.935 1.736 1 0 KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000025990895 561764700 /nfs/dbraw/zinc/76/47/00/561764700.db2.gz ZJDRDAKKIABCDV-GKFQJYPJSA-N 0 0 676.881 1.438 1 0 KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000025990903 561764726 /nfs/dbraw/zinc/76/47/26/561764726.db2.gz ZJDRDAKKIABCDV-STVCLKQXSA-N 0 0 676.881 1.438 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NNCC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC[NH3+])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000025991833 561764828 /nfs/dbraw/zinc/76/48/28/561764828.db2.gz SBCOEIFCZFOXSF-PAGGWMLNSA-N 0 0 747.935 1.736 1 0 KDAFRN CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc([C@@H](N)NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000025994702 561764998 /nfs/dbraw/zinc/76/49/98/561764998.db2.gz BUJXACBHQZAJFM-DQEYMECFSA-N 0 0 554.673 1.451 1 0 KDAFRN CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc([C@H](N)NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000025994710 561764956 /nfs/dbraw/zinc/76/49/56/561764956.db2.gz BUJXACBHQZAJFM-LOSJGSFVSA-N 0 0 554.673 1.451 1 0 KDAFRN NN[C@@H](N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000025997832 561765200 /nfs/dbraw/zinc/76/52/00/561765200.db2.gz ATSYKJRPTVEDKS-AOYPEHQESA-N 0 0 538.674 1.279 1 0 KDAFRN NN[C@H](N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000025997840 561765204 /nfs/dbraw/zinc/76/52/04/561765204.db2.gz ATSYKJRPTVEDKS-RSXGOPAZSA-N 0 0 538.674 1.279 1 0 KDAFRN [NH3+]CCCC[C@H](NC(=O)C1CCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026007749 561765623 /nfs/dbraw/zinc/76/56/23/561765623.db2.gz YRNLFJRDXKUXFG-RJGXRXQPSA-N 0 0 528.650 1.553 1 0 KDAFRN [NH3+]CCCC[C@H](NC(=O)C1CCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026007755 561765621 /nfs/dbraw/zinc/76/56/21/561765621.db2.gz YRNLFJRDXKUXFG-YTFSRNRJSA-N 0 0 528.650 1.553 1 0 KDAFRN C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCC[NH3+])NC(=O)C1CCC1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026009346 561765719 /nfs/dbraw/zinc/76/57/19/561765719.db2.gz WGZIYCGGLYMCJN-OUJCMCIWSA-N 0 0 542.677 1.799 1 0 KDAFRN [NH3+]CCCC[C@H](NC(=O)C1CCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026011950 561765942 /nfs/dbraw/zinc/76/59/42/561765942.db2.gz YRNLFJRDXKUXFG-VABKMULXSA-N 0 0 528.650 1.553 1 0 KDAFRN [NH3+]CCCC[C@H](NC(=O)C1CCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026011956 561765933 /nfs/dbraw/zinc/76/59/33/561765933.db2.gz YRNLFJRDXKUXFG-ZRBLBEILSA-N 0 0 528.650 1.553 1 0 KDAFRN CCCn1c2[nH]c(-c3ccc(S(=O)(=O)NCCCC(=O)OCC)cc3)nc2c(=O)n(CCC)c1=O ZINC000026015767 561766207 /nfs/dbraw/zinc/76/62/07/561766207.db2.gz BCNIMWNZIJLNRF-UHFFFAOYSA-N 0 0 505.597 1.995 1 0 KDAFRN CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccccn1)NS(C)(=O)=O ZINC000026015900 561766352 /nfs/dbraw/zinc/76/63/52/561766352.db2.gz RKGLEZQAQGIHHP-KKUQBAQOSA-N 0 0 630.789 1.633 1 0 KDAFRN Cn1nnnc1SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000026018874 561766518 /nfs/dbraw/zinc/76/65/18/561766518.db2.gz LRPLMBCLVHSVQG-RJGXRXQPSA-N 0 0 603.771 1.079 1 0 KDAFRN COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC ZINC000026020476 561766723 /nfs/dbraw/zinc/76/67/23/561766723.db2.gz FAAKRQPTAAQYDM-VXKWHMMOSA-N 0 0 616.576 1.555 1 0 KDAFRN COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC ZINC000026022331 561766784 /nfs/dbraw/zinc/76/67/84/561766784.db2.gz SYRWBTMBDNBLBE-ZEQRLZLVSA-N 0 0 672.640 1.269 1 0 KDAFRN COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC ZINC000026024714 561766822 /nfs/dbraw/zinc/76/68/22/561766822.db2.gz NDPWXMQUXAKCDF-DQEYMECFSA-N 0 0 686.667 1.659 1 0 KDAFRN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2CCOCC2)OC1=O ZINC000026143442 561766914 /nfs/dbraw/zinc/76/69/14/561766914.db2.gz IYYVLVVSDIAVNT-STVCLKQXSA-N 0 0 697.834 1.756 1 0 KDAFRN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCO)Cc2ccccc2)OC1=O ZINC000026146280 561767123 /nfs/dbraw/zinc/76/71/23/561767123.db2.gz XRWIXYJMRXSNIB-GXPIJPPGSA-N 0 0 654.809 1.794 1 0 KDAFRN CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH3+] ZINC000026150683 561767647 /nfs/dbraw/zinc/76/76/47/561767647.db2.gz PFYGPKZYJDATEB-DNZIZEQUSA-N 0 0 617.711 1.548 1 0 KDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C ZINC000026152411 561767764 /nfs/dbraw/zinc/76/77/64/561767764.db2.gz CBTWBCNDSFTHDP-GVAUOCQISA-N 0 0 621.691 1.766 1 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COc1ccccc1CNC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3c(C)noc3C)C(=O)[O-])C2)cc1 ZINC000026280829 561779018 /nfs/dbraw/zinc/77/90/18/561779018.db2.gz TZNONWHMJMACBE-GGAORHGYSA-N 0 0 612.665 1.846 1 0 KDAFRN Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=[NH2+])NCc3cccc(F)c3)cc2)=NO1)C(=O)[O-] ZINC000026280835 561779004 /nfs/dbraw/zinc/77/90/04/561779004.db2.gz KETXXGYWJMZTGU-GGAORHGYSA-N 0 0 600.629 1.977 1 0 KDAFRN CCNC(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026282202 561779157 /nfs/dbraw/zinc/77/91/57/561779157.db2.gz CJCIXXWUTZAVFY-SDHOMARFSA-N 0 0 555.676 1.933 1 0 KDAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026284576 561779546 /nfs/dbraw/zinc/77/95/46/561779546.db2.gz DCHZGUKKNCNTES-ZJZGAYNASA-N 0 0 669.723 1.256 1 0 KDAFRN O=C(CCCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1)Nc1ccccc1 ZINC000026292058 561780770 /nfs/dbraw/zinc/78/07/70/561780770.db2.gz WCCFVFLUYLVNMZ-OFNKIYASSA-N 0 0 513.595 1.361 1 0 KDAFRN COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C ZINC000026292260 561780760 /nfs/dbraw/zinc/78/07/60/561780760.db2.gz YNBZRHUURBNFEY-ASDGIDEWSA-N 0 0 536.629 1.617 1 0 KDAFRN NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026292571 561780757 /nfs/dbraw/zinc/78/07/57/561780757.db2.gz FHCQLMSOTXBNCN-ZDXQCDESSA-N 0 0 540.665 1.961 1 0 KDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCNC(=O)OCc2ccccc2)CC1 ZINC000026293899 561781003 /nfs/dbraw/zinc/78/10/03/561781003.db2.gz LYDBHSDWPNKPJD-GGAORHGYSA-N 0 0 543.621 1.259 1 0 KDAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCC(F)(F)F)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026295795 561781430 /nfs/dbraw/zinc/78/14/30/561781430.db2.gz BFRHXBHMAMBVJQ-KIHHCIJBSA-N 0 0 669.723 1.256 1 0 KDAFRN C[C@@H](O)[C@@H](NC(=O)C[C@@H](NC(=O)c1c[nH]c2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026376538 561782181 /nfs/dbraw/zinc/78/21/81/561782181.db2.gz ZZDPTYWFNBSNQF-BAWYACHWSA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@H](O)[C@H](NC(=O)C[C@@H](NC(=O)c1c[nH]c2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026376540 561782141 /nfs/dbraw/zinc/78/21/41/561782141.db2.gz ZZDPTYWFNBSNQF-FEPJPVGFSA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@H](O)[C@@H](NC(=O)C[C@H](NC(=O)c1c[nH]c2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026376542 561782197 /nfs/dbraw/zinc/78/21/97/561782197.db2.gz ZZDPTYWFNBSNQF-WUYKWKHLSA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@H](O)[C@H](NC(=O)C[C@H](NC(=O)c1c[nH]c2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026376543 561782145 /nfs/dbraw/zinc/78/21/45/561782145.db2.gz ZZDPTYWFNBSNQF-ZMBLVJEISA-N 0 0 626.714 1.393 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NCC(N)=O)NC(=O)c1c[nH]c2ccccc12 ZINC000026376565 561782143 /nfs/dbraw/zinc/78/21/43/561782143.db2.gz SUOMNBYGDDKPFE-KAYWLYCHSA-N 0 0 582.661 1.644 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(N)=O)NC(=O)c1c[nH]c2ccccc12 ZINC000026376567 561782120 /nfs/dbraw/zinc/78/21/20/561782120.db2.gz SUOMNBYGDDKPFE-RRPNLBNLSA-N 0 0 582.661 1.644 1 0 KDAFRN C[C@H](O)[C@@H](NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026376723 561782264 /nfs/dbraw/zinc/78/22/64/561782264.db2.gz IVJDKDFPFFBOKQ-JWMZNBFRSA-N 0 0 583.686 1.007 1 0 KDAFRN C[C@H](O)[C@H](NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026376727 561782253 /nfs/dbraw/zinc/78/22/53/561782253.db2.gz IVJDKDFPFFBOKQ-JECRDHHXSA-N 0 0 583.686 1.007 1 0 KDAFRN CCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026377121 561782316 /nfs/dbraw/zinc/78/23/16/561782316.db2.gz RTFGZAILZBYXIJ-GKXKVECMSA-N 0 0 592.697 1.275 1 0 KDAFRN Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1 ZINC000026377292 561782451 /nfs/dbraw/zinc/78/24/51/561782451.db2.gz BIESPJYZQAPZAA-KNQAVFIVSA-N 0 0 509.563 1.829 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)c1c[nH]c2ccccc12 ZINC000026378038 561782715 /nfs/dbraw/zinc/78/27/15/561782715.db2.gz GZAYEZZFZILXLJ-ZGIBFIJWSA-N 0 0 653.740 1.278 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)c1c[nH]c2ccccc12 ZINC000026378040 561782712 /nfs/dbraw/zinc/78/27/12/561782712.db2.gz GZAYEZZFZILXLJ-YTCPBCGMSA-N 0 0 653.740 1.278 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)N[C@H](CCC(N)=O)C(N)=O)NC(=O)c1c[nH]c2ccccc12 ZINC000026378041 561782718 /nfs/dbraw/zinc/78/27/18/561782718.db2.gz GZAYEZZFZILXLJ-MPFGFTFXSA-N 0 0 653.740 1.278 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[C@H](CCC(N)=O)C(N)=O)NC(=O)c1c[nH]c2ccccc12 ZINC000026378043 561782708 /nfs/dbraw/zinc/78/27/08/561782708.db2.gz GZAYEZZFZILXLJ-SSBOKUKZSA-N 0 0 653.740 1.278 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)N[C@@H](CO)C(N)=O)NC(=O)c1c[nH]c2ccccc21 ZINC000026378580 561782840 /nfs/dbraw/zinc/78/28/40/561782840.db2.gz ZRHUTILROBQOAV-FCEKVYKBSA-N 0 0 612.687 1.005 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[C@@H](CO)C(N)=O)NC(=O)c1c[nH]c2ccccc21 ZINC000026378583 561782842 /nfs/dbraw/zinc/78/28/42/561782842.db2.gz ZRHUTILROBQOAV-IARZGTGTSA-N 0 0 612.687 1.005 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)N[C@H](CO)C(N)=O)NC(=O)c1c[nH]c2ccccc21 ZINC000026378586 561782889 /nfs/dbraw/zinc/78/28/89/561782889.db2.gz ZRHUTILROBQOAV-JCYYIGJDSA-N 0 0 612.687 1.005 1 0 KDAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[C@H](CO)C(N)=O)NC(=O)c1c[nH]c2ccccc21 ZINC000026378589 561782884 /nfs/dbraw/zinc/78/28/84/561782884.db2.gz ZRHUTILROBQOAV-UPRLRBBYSA-N 0 0 612.687 1.005 1 0 KDAFRN CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026379762 561783119 /nfs/dbraw/zinc/78/31/19/561783119.db2.gz HEPJSLRWPWBASH-ASDGIDEWSA-N 0 0 567.687 1.610 1 0 KDAFRN C[C@@H](O)[C@@H](NC(=O)C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026379949 561783189 /nfs/dbraw/zinc/78/31/89/561783189.db2.gz YIKRBZCRZHLQFU-BAWYACHWSA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@H](O)[C@H](NC(=O)C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026379952 561783240 /nfs/dbraw/zinc/78/32/40/561783240.db2.gz YIKRBZCRZHLQFU-FEPJPVGFSA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@H](O)[C@@H](NC(=O)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026379955 561783220 /nfs/dbraw/zinc/78/32/20/561783220.db2.gz YIKRBZCRZHLQFU-WUYKWKHLSA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@H](O)[C@H](NC(=O)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O ZINC000026379958 561783200 /nfs/dbraw/zinc/78/32/00/561783200.db2.gz YIKRBZCRZHLQFU-ZMBLVJEISA-N 0 0 626.714 1.393 1 0 KDAFRN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)[N-]S(=O)(=O)c2ccc(CC[NH3+])cc2)cc1Cl)C(F)(F)F ZINC000026380112 561783206 /nfs/dbraw/zinc/78/32/06/561783206.db2.gz NGUHGFKCQBKIGO-QGZVFWFLSA-N 0 0 529.946 1.760 1 0 KDAFRN CCOC(=O)[C@@H](C)n1nnn(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026380128 561783217 /nfs/dbraw/zinc/78/32/17/561783217.db2.gz HXEUORVIJKTXBR-GOSISDBHSA-N 0 0 502.572 1.015 1 0 KDAFRN CCOC(=O)[C@H](C)n1nnn(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026380131 561783231 /nfs/dbraw/zinc/78/32/31/561783231.db2.gz HXEUORVIJKTXBR-SFHVURJKSA-N 0 0 502.572 1.015 1 0 KDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026380377 561783363 /nfs/dbraw/zinc/78/33/63/561783363.db2.gz XCMDNOCWKZPLJM-FQEVSTJZSA-N 0 0 533.582 1.756 1 0 KDAFRN C/C=C/CC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026380820 561783358 /nfs/dbraw/zinc/78/33/58/561783358.db2.gz WRVRJVJMNHFTLU-OSEHFPAHSA-N 0 0 590.681 1.051 1 0 KDAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCO ZINC000026382725 561783566 /nfs/dbraw/zinc/78/35/66/561783566.db2.gz DRJKKOJWAZDQPP-VFFRCKCKSA-N 0 0 628.815 1.905 1 0 KDAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCN1CCOCC1)NC(=O)OCc1ccccc1 ZINC000026382800 561783713 /nfs/dbraw/zinc/78/37/13/561783713.db2.gz AWNBPRWXAGBSTQ-LXYWRLHTSA-N 0 0 651.761 1.601 1 0 KDAFRN CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026383513 561783825 /nfs/dbraw/zinc/78/38/25/561783825.db2.gz MGQGMSBZCVCODU-ASDGIDEWSA-N 0 0 567.687 1.610 1 0 KDAFRN CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026384575 561783951 /nfs/dbraw/zinc/78/39/51/561783951.db2.gz WIDQBFDIEBQKIV-ZCLKUGBOSA-N 0 0 567.687 1.610 1 0 KDAFRN CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC ZINC000026384861 561784124 /nfs/dbraw/zinc/78/41/24/561784124.db2.gz HHJOADGWAKXNFR-VGPFALITSA-N 0 0 705.894 1.260 1 0 KDAFRN Cn1c2ccc(C3(C(=O)N4CCC[C@@H]4C(=O)NCC(=O)[O-])CC3)cc2nc(Cc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000026386138 561784365 /nfs/dbraw/zinc/78/43/65/561784365.db2.gz VSAPBALCKYTRRE-JOCHJYFZSA-N 0 0 530.585 1.032 1 0 KDAFRN Cn1c2ccc(C3(C(=O)N4CCC[C@H]4C(=O)NCC(=O)[O-])CC3)cc2nc(Cc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000026386142 561784366 /nfs/dbraw/zinc/78/43/66/561784366.db2.gz VSAPBALCKYTRRE-QFIPXVFZSA-N 0 0 530.585 1.032 1 0 KDAFRN CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C1=O ZINC000026387409 561784841 /nfs/dbraw/zinc/78/48/41/561784841.db2.gz JAFOMQLQGQAEGY-FMLBVUFZSA-N 0 0 742.922 1.310 1 0 KDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(NC(C)=O)c4)CC3)c(F)c2)C(=O)O1 ZINC000026387659 561784903 /nfs/dbraw/zinc/78/49/03/561784903.db2.gz BNUOGZNNEKVXOV-FQEVSTJZSA-N 0 0 533.582 1.756 1 0 KDAFRN CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)OC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000026389062 561785305 /nfs/dbraw/zinc/78/53/05/561785305.db2.gz PZHGRXQELWBQEP-OJHCMSPFSA-N 0 0 669.861 1.035 1 0 KDAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026389120 561785334 /nfs/dbraw/zinc/78/53/34/561785334.db2.gz UOEBAAHINGCOAA-YIPNQBBMSA-N 0 0 553.704 1.970 1 0 KDAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccn2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026389124 561785331 /nfs/dbraw/zinc/78/53/31/561785331.db2.gz CKPBNGMAGUWCRC-YIPNQBBMSA-N 0 0 553.704 1.970 1 0 KDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4NC(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000026389438 561785301 /nfs/dbraw/zinc/78/53/01/561785301.db2.gz RZYQBMPNIAWRGE-IBGZPJMESA-N 0 0 533.582 1.756 1 0 KDAFRN CC(=O)N[C@H](CCCCNC(=O)[C@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026389735 561785416 /nfs/dbraw/zinc/78/54/16/561785416.db2.gz MUDIXVIJHYEJAV-WWAFRDAFSA-N 0 0 581.714 1.049 1 0 KDAFRN CC(=O)N[C@H](CCCCNC(=O)[C@H](NC(C)=O)[C@H](C)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026389738 561785447 /nfs/dbraw/zinc/78/54/47/561785447.db2.gz MUDIXVIJHYEJAV-RFNYNIMXSA-N 0 0 581.714 1.049 1 0 KDAFRN CC(=O)N[C@H](CCCCNC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026389742 561785482 /nfs/dbraw/zinc/78/54/82/561785482.db2.gz MUDIXVIJHYEJAV-IRCKYJPBSA-N 0 0 581.714 1.049 1 0 KDAFRN CC(=O)N[C@H](CCCCNC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026389746 561785433 /nfs/dbraw/zinc/78/54/33/561785433.db2.gz MUDIXVIJHYEJAV-DFRVXCQDSA-N 0 0 581.714 1.049 1 0 KDAFRN COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 ZINC000026390059 561785562 /nfs/dbraw/zinc/78/55/62/561785562.db2.gz PWUVYKHCKJNFDT-IBGZPJMESA-N 0 0 506.556 1.807 1 0 KDAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026390329 561785547 /nfs/dbraw/zinc/78/55/47/561785547.db2.gz JYZWNXVNASIREH-YIPNQBBMSA-N 0 0 553.704 1.970 1 0 KDAFRN CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H](CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000026392594 561786142 /nfs/dbraw/zinc/78/61/42/561786142.db2.gz DKMIJPIPINKKAB-BCGUINDDSA-N 0 0 639.835 1.410 1 0 KDAFRN Cn1ccc(=O)n(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)c1=O ZINC000026393005 561786164 /nfs/dbraw/zinc/78/61/64/561786164.db2.gz IBBWGNRWVQJYIM-HNNXBMFYSA-N 0 0 543.476 1.928 1 0 KDAFRN Cn1ccc(=O)n(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)c1=O ZINC000026393009 561786145 /nfs/dbraw/zinc/78/61/45/561786145.db2.gz IBBWGNRWVQJYIM-OAHLLOKOSA-N 0 0 543.476 1.928 1 0 KDAFRN C[C@@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@H](C)C(=O)NCCNC(=O)OC(C)(C)C ZINC000026394811 561786634 /nfs/dbraw/zinc/78/66/34/561786634.db2.gz IYGFMPNIWKLXDR-BOVXVXHCSA-N 0 0 633.680 1.966 1 0 KDAFRN CC(C)(C)OC(=O)NCCNC(=S)N1CCC(N2CCN(C(=S)NCCNC(=O)OC(C)(C)C)CC2)CC1 ZINC000026397672 561787507 /nfs/dbraw/zinc/78/75/07/561787507.db2.gz AXQPTUAEUWRWQL-UHFFFAOYSA-N 0 0 573.830 1.867 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)NCc1ccccn1 ZINC000026398592 561787779 /nfs/dbraw/zinc/78/77/79/561787779.db2.gz OVKZZORWZVETJL-IMCABRTFSA-N 0 0 685.867 1.121 1 0 KDAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3C)CO[C@@H]21 ZINC000026399987 561788022 /nfs/dbraw/zinc/78/80/22/561788022.db2.gz YBVRRFZIZSLREU-IAPPQJPRSA-N 0 0 579.635 1.819 1 0 KDAFRN 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561789653 /nfs/dbraw/zinc/78/96/53/561789653.db2.gz NPKJLUMSUFGWOS-FRYIKTPZSA-N 0 0 505.616 1.136 1 0 KDAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026405008 561789889 /nfs/dbraw/zinc/78/98/89/561789889.db2.gz GQEMMHIPZFYRTP-VPUSJEBWSA-N 0 0 580.623 1.214 1 0 KDAFRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O ZINC000026466496 561789877 /nfs/dbraw/zinc/78/98/77/561789877.db2.gz HQNQTDASYVINSW-QESAQDPVSA-N 0 0 547.697 1.784 1 0 KDAFRN CCOC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026466501 561789884 /nfs/dbraw/zinc/78/98/84/561789884.db2.gz LTPMXDWCOMDZDY-MVWVFHAYSA-N 0 0 549.669 1.014 1 0 KDAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(Br)c3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026467365 561790018 /nfs/dbraw/zinc/79/00/18/561790018.db2.gz YWORBDMKEUHIMT-RSXGOPAZSA-N 0 0 645.492 1.668 1 0 KDAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3ccc(C)cc3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026468839 561790095 /nfs/dbraw/zinc/79/00/95/561790095.db2.gz XIZUKEFEBUWPBP-VPUSJEBWSA-N 0 0 580.623 1.214 1 0 KDAFRN CCOC(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026469021 561790122 /nfs/dbraw/zinc/79/01/22/561790122.db2.gz DNVHJQFDGIQCGM-UVUJQTEASA-N 0 0 565.737 1.696 1 0 KDAFRN CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C ZINC000026470765 561790369 /nfs/dbraw/zinc/79/03/69/561790369.db2.gz VHGFDTMMPXZRAF-HCUBDLJJSA-N 0 0 553.660 1.202 1 0 KDAFRN Cc1cn([C@@H]2C=C[C@H](COC(=O)C[C@@](O)(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O ZINC000026475153 561790922 /nfs/dbraw/zinc/79/09/22/561790922.db2.gz MQPORVKQALABIR-QEGDFHJFSA-N 0 0 578.574 1.840 1 0 KDAFRN Cc1cn([C@@H]2C=C[C@@H](COC(=O)C[C@@](O)(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O ZINC000026475169 561790951 /nfs/dbraw/zinc/79/09/51/561790951.db2.gz MQPORVKQALABIR-JYUFKMNQSA-N 0 0 578.574 1.840 1 0 KDAFRN CCOC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026475254 561790918 /nfs/dbraw/zinc/79/09/18/561790918.db2.gz UXMLSTLKMYTZDI-WJMWBRGCSA-N 0 0 525.691 1.733 1 0 KDAFRN CCOC(=O)N[C@H](CC(=O)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026475262 561790955 /nfs/dbraw/zinc/79/09/55/561790955.db2.gz NEPHUBPCASYVIU-KMQSCTNJSA-N 0 0 547.653 1.036 1 0 KDAFRN CCOC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026475696 561790940 /nfs/dbraw/zinc/79/09/40/561790940.db2.gz IMEDZRLYMLHXOB-FKVLARQCSA-N 0 0 533.670 1.396 1 0 KDAFRN CCOC(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026476054 561791031 /nfs/dbraw/zinc/79/10/31/561791031.db2.gz MZOMUUYLOJLHIG-IITNATTFSA-N 0 0 563.696 1.404 1 0 KDAFRN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O ZINC000026477878 561791360 /nfs/dbraw/zinc/79/13/60/561791360.db2.gz IFCUZGZSWWYOLL-IIZANFQQSA-N 0 0 722.909 1.323 1 0 KDAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CSC[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026478075 561791413 /nfs/dbraw/zinc/79/14/13/561791413.db2.gz OFRQDDFMOJSUAT-XWGVYQGASA-N 0 0 558.701 1.454 1 0 KDAFRN CCOC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026478810 561791384 /nfs/dbraw/zinc/79/13/84/561791384.db2.gz KPCWUVNJXWYQSW-DVWBAYGPSA-N 0 0 554.088 1.659 1 0 KDAFRN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)cc1 ZINC000026479087 561791541 /nfs/dbraw/zinc/79/15/41/561791541.db2.gz AYJNZYKVWZZRRP-PZYJALBSSA-N 0 0 601.770 1.546 1 0 KDAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C(F)(F)F)c3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026479228 561791576 /nfs/dbraw/zinc/79/15/76/561791576.db2.gz MVGBVIHZEAHDJZ-RSXGOPAZSA-N 0 0 634.593 1.924 1 0 KDAFRN CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026479236 561791556 /nfs/dbraw/zinc/79/15/56/561791556.db2.gz UESYZEHOFSAWKC-RRPNLBNLSA-N 0 0 713.860 1.636 1 0 KDAFRN CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCN2C1=O ZINC000026479944 561791554 /nfs/dbraw/zinc/79/15/54/561791554.db2.gz HXBBWXNGRCPZMD-AQENTZESSA-N 0 0 573.691 1.151 1 0 KDAFRN CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@@H]2CCCCN2C1=O ZINC000026482138 561791841 /nfs/dbraw/zinc/79/18/41/561791841.db2.gz SWFNNXRBXDNPEJ-UMESGILHSA-N 0 0 587.718 1.541 1 0 KDAFRN CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN(O)C=O)NC(=O)[C@@H]2CCCCN2C1=O ZINC000026482330 561791889 /nfs/dbraw/zinc/79/18/89/561791889.db2.gz BSZDYXIGRXVGOC-WKNJGTSGSA-N 0 0 573.691 1.151 1 0 KDAFRN 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GCQMCGJQBMHUAZ-MZNNLDTISA-N 0 0 657.772 1.133 1 0 KDAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1ncccc1O)C(C)C)C(=O)[O-] ZINC000026827432 561822289 /nfs/dbraw/zinc/82/22/89/561822289.db2.gz LREMEZRCVHQXOR-IPJJNNNSSA-N 0 0 502.637 1.951 1 0 KDAFRN COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)(C(N)=O)c2ccc(OC)cc2)cc1 ZINC000026828567 561822521 /nfs/dbraw/zinc/82/25/21/561822521.db2.gz SAYIBVPKGBUISH-QHCPKHFHSA-N 0 0 515.588 1.833 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026832387 561823191 /nfs/dbraw/zinc/82/31/91/561823191.db2.gz SPTXJZHACPMACC-BQXGFVACSA-N 0 0 686.700 1.209 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026832691 561823318 /nfs/dbraw/zinc/82/33/18/561823318.db2.gz KDYPVPWYOGIVQF-BQXGFVACSA-N 0 0 686.700 1.209 1 0 KDAFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCCNC(=O)[C@@H]4CCCO4)ccc2nc1-3 ZINC000026833712 561823559 /nfs/dbraw/zinc/82/35/59/561823559.db2.gz ZBXOLGFWYUCMCB-CUNXSJBXSA-N 0 0 505.527 1.754 1 0 KDAFRN CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCCNC(=O)[C@@H]4CCCO4)ccc2nc1-3 ZINC000026833716 561823542 /nfs/dbraw/zinc/82/35/42/561823542.db2.gz ZBXOLGFWYUCMCB-WXVAWEFUSA-N 0 0 505.527 1.754 1 0 KDAFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCCNC(=O)[C@H]4CCCO4)ccc2nc1-3 ZINC000026833720 561823526 /nfs/dbraw/zinc/82/35/26/561823526.db2.gz ZBXOLGFWYUCMCB-AMGIVPHBSA-N 0 0 505.527 1.754 1 0 KDAFRN CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCCNC(=O)[C@H]4CCCO4)ccc2nc1-3 ZINC000026833724 561823540 /nfs/dbraw/zinc/82/35/40/561823540.db2.gz ZBXOLGFWYUCMCB-AJTFRIOCSA-N 0 0 505.527 1.754 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)c(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026834061 561823728 /nfs/dbraw/zinc/82/37/28/561823728.db2.gz QIZKEGQOQMEFPD-BQXGFVACSA-N 0 0 686.700 1.209 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026834066 561823764 /nfs/dbraw/zinc/82/37/64/561823764.db2.gz JCRRNSCPFUQUFN-BQXGFVACSA-N 0 0 686.700 1.209 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026834085 561823746 /nfs/dbraw/zinc/82/37/46/561823746.db2.gz YLEGWYXZMZBAFY-BQXGFVACSA-N 0 0 686.700 1.209 1 0 KDAFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCCNC(=O)c4nccn4COC)cc2cc1C3 ZINC000026834788 561824001 /nfs/dbraw/zinc/82/40/01/561824001.db2.gz XIBGRAAKDIZCGY-NDEPHWFRSA-N 0 0 545.552 1.689 1 0 KDAFRN CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCCNC(=O)c4nccn4COC)cc2cc1C3 ZINC000026834792 561824014 /nfs/dbraw/zinc/82/40/14/561824014.db2.gz XIBGRAAKDIZCGY-MUUNZHRXSA-N 0 0 545.552 1.689 1 0 KDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)CC(=C2CCCCC2)C1=O ZINC000026837703 561824861 /nfs/dbraw/zinc/82/48/61/561824861.db2.gz OYZLYPYGLRGFAC-UGCAPWQASA-N 0 0 540.642 1.754 1 0 KDAFRN CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026839627 561825449 /nfs/dbraw/zinc/82/54/49/561825449.db2.gz QZBGFQPYINAGJE-BQXGFVACSA-N 0 0 686.700 1.209 1 0 KDAFRN CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCO ZINC000026840510 561825704 /nfs/dbraw/zinc/82/57/04/561825704.db2.gz VUMYOEOGMSTKBP-FKAGININSA-N 0 0 675.852 1.427 1 0 KDAFRN CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H](CNC(=O)Cc3ccccc3)SC2(C)C)C(C)(C)S1 ZINC000026841952 561825897 /nfs/dbraw/zinc/82/58/97/561825897.db2.gz NRHQSCBNXQVHDR-HPLNQGHOSA-N 0 0 711.955 1.061 1 0 KDAFRN CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C ZINC000026841958 561826001 /nfs/dbraw/zinc/82/60/01/561826001.db2.gz WEWOEWMQDXTZHN-VIJSPRBVSA-N 0 0 640.876 1.556 1 0 KDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000026842092 561825937 /nfs/dbraw/zinc/82/59/37/561825937.db2.gz QCIMRPCIJWIDMQ-DDOIHHOZSA-N 0 0 508.556 1.030 1 0 KDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026844589 561826228 /nfs/dbraw/zinc/82/62/28/561826228.db2.gz FBBSSTLKTVXAHJ-FNNZQJQASA-N 0 0 560.604 1.987 1 0 KDAFRN CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCCO ZINC000026846132 561826474 /nfs/dbraw/zinc/82/64/74/561826474.db2.gz HXJSATUOCIKVSP-CNWNPRAGSA-N 0 0 689.879 1.817 1 0 KDAFRN CC(=O)N[C@@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O ZINC000026945135 561828461 /nfs/dbraw/zinc/82/84/61/561828461.db2.gz WMFBGXXJQTWHFB-HYTLJKSQSA-N 0 0 625.726 1.979 1 0 KDAFRN CC(=O)N[C@@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@H](C)O ZINC000026945147 561828389 /nfs/dbraw/zinc/82/83/89/561828389.db2.gz WMFBGXXJQTWHFB-POWOENHVSA-N 0 0 625.726 1.979 1 0 KDAFRN CC(=O)N[C@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@H](C)O ZINC000026945158 561828459 /nfs/dbraw/zinc/82/84/59/561828459.db2.gz WMFBGXXJQTWHFB-XBGBXROBSA-N 0 0 625.726 1.979 1 0 KDAFRN CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3[nH]c(=O)sc32)cc1 ZINC000026948180 561828677 /nfs/dbraw/zinc/82/86/77/561828677.db2.gz MAAOWWNLDLETQH-UHFFFAOYSA-N 0 0 557.716 1.863 1 0 KDAFRN C[C@@H](O)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026954551 561829014 /nfs/dbraw/zinc/82/90/14/561829014.db2.gz ATZBTKFXJWPWAP-IRTQQWPDSA-N 0 0 696.805 1.884 1 0 KDAFRN C[C@H](O)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026954565 561829077 /nfs/dbraw/zinc/82/90/77/561829077.db2.gz ATZBTKFXJWPWAP-PFPBOQTISA-N 0 0 696.805 1.884 1 0 KDAFRN C[C@@H](O)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026954573 561829200 /nfs/dbraw/zinc/82/92/00/561829200.db2.gz ATZBTKFXJWPWAP-FOELJENGSA-N 0 0 696.805 1.884 1 0 KDAFRN C[C@H](O)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026954583 561829202 /nfs/dbraw/zinc/82/92/02/561829202.db2.gz ATZBTKFXJWPWAP-KDOGZONHSA-N 0 0 696.805 1.884 1 0 KDAFRN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)N[C@H]1CCc2nc(N)sc2C1 ZINC000026959536 561829549 /nfs/dbraw/zinc/82/95/49/561829549.db2.gz JPFOGIQFWWYPMU-INIZCTEOSA-N 0 0 505.597 1.950 1 0 KDAFRN Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026960926 561829652 /nfs/dbraw/zinc/82/96/52/561829652.db2.gz OLHDSEHCXLLTLE-QKDODKLFSA-N 0 0 611.740 1.071 1 0 KDAFRN NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)OCCCOc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026963738 561829772 /nfs/dbraw/zinc/82/97/72/561829772.db2.gz BXBSAWMXVBQUSF-TYPHKJRUSA-N 0 0 544.609 1.237 1 0 KDAFRN NC(=[NH2+])N1CCC[C@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)OCCCOc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026963750 561829791 /nfs/dbraw/zinc/82/97/91/561829791.db2.gz BXBSAWMXVBQUSF-NRSPTQNISA-N 0 0 544.609 1.237 1 0 KDAFRN NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)NCCCCc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026965595 561829939 /nfs/dbraw/zinc/82/99/39/561829939.db2.gz WVDJVHGRJXQSFS-BDTNDASRSA-N 0 0 541.653 1.364 1 0 KDAFRN NC(=[NH2+])N1CCC[C@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)NCCCCc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026965604 561829949 /nfs/dbraw/zinc/82/99/49/561829949.db2.gz WVDJVHGRJXQSFS-VSKRKVRLSA-N 0 0 541.653 1.364 1 0 KDAFRN NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccn4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026966615 561830075 /nfs/dbraw/zinc/83/00/75/561830075.db2.gz NQUQNMFOLYWMAE-WPYKKVEZSA-N 0 0 541.653 1.356 1 0 KDAFRN NC(=[NH2+])N1CCC[C@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccn4)CC3)[C@@H]2C(=O)[O-])C1 ZINC000026966625 561830103 /nfs/dbraw/zinc/83/01/03/561830103.db2.gz NQUQNMFOLYWMAE-LSWJPFSZSA-N 0 0 541.653 1.356 1 0 KDAFRN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1 ZINC000026968639 561830216 /nfs/dbraw/zinc/83/02/16/561830216.db2.gz JPFOGIQFWWYPMU-MRXNPFEDSA-N 0 0 505.597 1.950 1 0 KDAFRN CC(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C ZINC000026971666 561830447 /nfs/dbraw/zinc/83/04/47/561830447.db2.gz CFCLOHKJZTWHBR-IPLXUGDNSA-N 0 0 724.900 1.296 1 0 KDAFRN Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026972935 561830538 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CC(C)C[C@H]([NH2+][C@H](Cc1ccccc1)N[P@](=O)([O-])CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000028228464 561908598 /nfs/dbraw/zinc/90/85/98/561908598.db2.gz AOCUMFHSTDKTQQ-IMNFJDCFSA-N 0 0 577.619 1.273 1 0 KDAFRN CN(CC(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)c1nccs1)C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000028231454 561909225 /nfs/dbraw/zinc/90/92/25/561909225.db2.gz BYKNECSROBDKTG-VQTJNVASSA-N 0 0 521.684 1.672 1 0 KDAFRN CN(CC(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)c1nccs1)C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000028231460 561909229 /nfs/dbraw/zinc/90/92/29/561909229.db2.gz BYKNECSROBDKTG-WOJBJXKFSA-N 0 0 521.684 1.672 1 0 KDAFRN O=C([O-])CN[C@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)c1nccs1 ZINC000028235762 561909650 /nfs/dbraw/zinc/90/96/50/561909650.db2.gz HAXCRJUOVXOSCT-RBUKOAKNSA-N 0 0 507.657 1.330 1 0 KDAFRN O=C([O-])CN[C@H](CC1CCCCC1)C(=O)NCC(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)c1nccs1 ZINC000028235767 561909675 /nfs/dbraw/zinc/90/96/75/561909675.db2.gz HAXCRJUOVXOSCT-RTBURBONSA-N 0 0 507.657 1.330 1 0 KDAFRN O=C(CN1c2ccccc2N(C(=O)CCc2ccccc2)C[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028236847 561910004 /nfs/dbraw/zinc/91/00/04/561910004.db2.gz GWZOQIZRODZXML-WDCWYOMISA-N 0 0 570.602 1.548 1 0 KDAFRN O=C(CN1c2ccccc2N(C(=O)CCc2ccccc2)C[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028236852 561909925 /nfs/dbraw/zinc/90/99/25/561909925.db2.gz GWZOQIZRODZXML-BVXAZASISA-N 0 0 570.602 1.548 1 0 KDAFRN CCOC(=O)C(F)(F)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C ZINC000028237724 561910042 /nfs/dbraw/zinc/91/00/42/561910042.db2.gz APTLWPDHXYRVPT-WCXIOVBPSA-N 0 0 534.601 1.735 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O ZINC000028251434 561910967 /nfs/dbraw/zinc/91/09/67/561910967.db2.gz PEBYGUVRNBCJFE-YQNATFCZSA-N 0 0 589.778 1.563 1 0 KDAFRN 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561920269 /nfs/dbraw/zinc/92/02/69/561920269.db2.gz RILFWGMEMNZDMZ-HXUWFJFHSA-N 0 0 632.493 1.965 1 0 KDAFRN CCOC(=O)CNC(=O)[C@H](CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000028381799 561920260 /nfs/dbraw/zinc/92/02/60/561920260.db2.gz RILFWGMEMNZDMZ-FQEVSTJZSA-N 0 0 632.493 1.965 1 0 KDAFRN C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C ZINC000028385562 561920891 /nfs/dbraw/zinc/92/08/91/561920891.db2.gz ANIKUQYMEBXPOG-QORCZRPOSA-N 0 0 538.645 1.467 1 0 KDAFRN COc1cc2c(cc1OCCN1CCOCC1)ncnc2N1CCN(C(=S)NCc2cnc(C)cn2)CC1 ZINC000028387132 561921447 /nfs/dbraw/zinc/92/14/47/561921447.db2.gz URKTWKNEBOKMRA-UHFFFAOYSA-N 0 0 538.678 1.645 1 0 KDAFRN CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028387212 561921433 /nfs/dbraw/zinc/92/14/33/561921433.db2.gz OJLKUGHWQOZDMH-ZJZGAYNASA-N 0 0 524.618 1.206 1 0 KDAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028387218 561921422 /nfs/dbraw/zinc/92/14/22/561921422.db2.gz QMPOYTKMXHPCTF-OJMYLLANSA-N 0 0 609.724 1.101 1 0 KDAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028387224 561921350 /nfs/dbraw/zinc/92/13/50/561921350.db2.gz QMPOYTKMXHPCTF-KKASSDGMSA-N 0 0 609.724 1.101 1 0 KDAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028387513 561921345 /nfs/dbraw/zinc/92/13/45/561921345.db2.gz JNDNFSGZRXGNJK-NDHLUHCASA-N 0 0 653.825 1.912 1 0 KDAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028387526 561921456 /nfs/dbraw/zinc/92/14/56/561921456.db2.gz JNDNFSGZRXGNJK-FDAVWLSWSA-N 0 0 653.825 1.912 1 0 KDAFRN CC(C)c1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000028387985 561921549 /nfs/dbraw/zinc/92/15/49/561921549.db2.gz WWAWOJKRCWOKJV-XDXGNBCUSA-N 0 0 504.532 1.281 1 0 KDAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028388392 561921677 /nfs/dbraw/zinc/92/16/77/561921677.db2.gz RVJBUCMHUAHGDW-FCDTURGVSA-N 0 0 653.825 1.912 1 0 KDAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028388405 561921683 /nfs/dbraw/zinc/92/16/83/561921683.db2.gz RVJBUCMHUAHGDW-QWRDUBGTSA-N 0 0 653.825 1.912 1 0 KDAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N([C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C1CCCCC1 ZINC000028389068 561921857 /nfs/dbraw/zinc/92/18/57/561921857.db2.gz CPCDMCRMDUXWOH-RAAUGIHRSA-N 0 0 601.745 1.533 1 0 KDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(-n2cc(-c4ccccn4)cn2)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000028389087 561921783 /nfs/dbraw/zinc/92/17/83/561921783.db2.gz QWTDGPJLRKNHEC-UMCMBGNQSA-N 0 0 626.415 1.902 1 0 KDAFRN OC[C@H]1O[C@H](n2cnc3c2nc(-n2cc(-c4ccccn4)cn2)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000028389090 561921844 /nfs/dbraw/zinc/92/18/44/561921844.db2.gz QWTDGPJLRKNHEC-XLRKYUMYSA-N 0 0 626.415 1.902 1 0 KDAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028392044 561922498 /nfs/dbraw/zinc/92/24/98/561922498.db2.gz GZYDEORLFAWHGU-UXXDJHJKSA-N 0 0 630.142 1.364 1 0 KDAFRN COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)CC3)nc(N)c2cc1OC ZINC000028394444 561922936 /nfs/dbraw/zinc/92/29/36/561922936.db2.gz VURGHGCSZXHIBN-UHFFFAOYSA-N 0 0 507.594 1.144 1 0 KDAFRN C[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)(C)C ZINC000028397573 561923342 /nfs/dbraw/zinc/92/33/42/561923342.db2.gz QZSKAMODKPRYLL-DAZBKPSJSA-N 0 0 609.724 1.101 1 0 KDAFRN C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028456419 561923887 /nfs/dbraw/zinc/92/38/87/561923887.db2.gz WMJDFJUTYPFTKN-NELKFLMZSA-N 0 0 643.741 1.297 1 0 KDAFRN CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C ZINC000028456823 561923951 /nfs/dbraw/zinc/92/39/51/561923951.db2.gz OKARVXQPGJAHDE-XLIKFSOKSA-N 0 0 623.751 1.347 1 0 KDAFRN O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)C[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000028458452 561924444 /nfs/dbraw/zinc/92/44/44/561924444.db2.gz FKMNQBOIFQLSQU-NRIQWFIASA-N 0 0 532.593 1.095 1 0 KDAFRN O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@H](O)C[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000028458456 561924392 /nfs/dbraw/zinc/92/43/92/561924392.db2.gz FKMNQBOIFQLSQU-PSMAUXSJSA-N 0 0 532.593 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CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029393611 562017994 /nfs/dbraw/zinc/01/79/94/562017994.db2.gz AYDFTQWWBHUDKF-VWUIQGKGSA-N 0 0 511.506 1.758 1 0 KDAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H]3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029393614 562018014 /nfs/dbraw/zinc/01/80/14/562018014.db2.gz AYDFTQWWBHUDKF-ROZPSAEVSA-N 0 0 511.506 1.758 1 0 KDAFRN CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2ccn(C)n2)CSC1(C)C ZINC000029394086 562018149 /nfs/dbraw/zinc/01/81/49/562018149.db2.gz IEYXGWZWVPDBBG-AZUAARDMSA-N 0 0 567.690 1.613 1 0 KDAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4S(=O)(=O)c4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029394941 562018292 /nfs/dbraw/zinc/01/82/92/562018292.db2.gz DCAZDIKELOEDFX-BERDZHIHSA-N 0 0 563.991 1.443 1 0 KDAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H]3c4ccccc4S(=O)(=O)c4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029394944 562018261 /nfs/dbraw/zinc/01/82/61/562018261.db2.gz DCAZDIKELOEDFX-AEDREYMTSA-N 0 0 563.991 1.443 1 0 KDAFRN CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029395225 562018393 /nfs/dbraw/zinc/01/83/93/562018393.db2.gz BCJUIXKEZBFONV-UATPHRJKSA-N 0 0 611.762 1.073 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029395228 562018407 /nfs/dbraw/zinc/01/84/07/562018407.db2.gz BCJUIXKEZBFONV-BQSWGBOTSA-N 0 0 611.762 1.073 1 0 KDAFRN CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@H](CC)C(=O)[O-] ZINC000029395230 562018385 /nfs/dbraw/zinc/01/83/85/562018385.db2.gz BCJUIXKEZBFONV-GGKYTPRKSA-N 0 0 611.762 1.073 1 0 KDAFRN CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)[O-] ZINC000029395233 562018390 /nfs/dbraw/zinc/01/83/90/562018390.db2.gz BCJUIXKEZBFONV-XNQPPGSRSA-N 0 0 611.762 1.073 1 0 KDAFRN COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2ccn(C)n2)CSC1(C)C ZINC000029396597 562018792 /nfs/dbraw/zinc/01/87/92/562018792.db2.gz VPYSNDPNEAPHNC-JTHBVZDNSA-N 0 0 641.769 1.256 1 0 KDAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCCCn2c(=O)c(C)c(Sc3ccccc3)n(COCO)c2=O)c1=O ZINC000029397003 562018879 /nfs/dbraw/zinc/01/88/79/562018879.db2.gz GYCTZUBJKBQFEU-ISJGIBHGSA-N 0 0 632.736 1.317 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)[O-])[C@@H](C)CC ZINC000029398943 562019357 /nfs/dbraw/zinc/01/93/57/562019357.db2.gz XVFOTUZZIWEJJJ-HYDRUCDASA-N 0 0 593.722 1.366 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029398949 562019299 /nfs/dbraw/zinc/01/92/99/562019299.db2.gz XPXZDWWAZUVRHS-PRWKWXBKSA-N 0 0 593.722 1.366 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000029399819 562019439 /nfs/dbraw/zinc/01/94/39/562019439.db2.gz XLVQZOYCEFFESK-XFGIAHHESA-N 0 0 613.712 1.173 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000029399825 562019496 /nfs/dbraw/zinc/01/94/96/562019496.db2.gz XLVQZOYCEFFESK-RGZCGWDISA-N 0 0 613.712 1.173 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400222 562019581 /nfs/dbraw/zinc/01/95/81/562019581.db2.gz VPNWSWQSODGQDU-YLGVKUCZSA-N 0 0 627.739 1.563 1 0 KDAFRN CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OC[C@@H](CO)OCn1cnc2c1nc(N)[nH]c2=O ZINC000029402428 562019892 /nfs/dbraw/zinc/01/98/92/562019892.db2.gz IGZKTZVYRCHPFE-MRXNPFEDSA-N 0 0 501.540 1.490 1 0 KDAFRN CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OC[C@H](CO)OCn1cnc2c1nc(N)[nH]c2=O ZINC000029402432 562019812 /nfs/dbraw/zinc/01/98/12/562019812.db2.gz IGZKTZVYRCHPFE-INIZCTEOSA-N 0 0 501.540 1.490 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029403727 562020287 /nfs/dbraw/zinc/02/02/87/562020287.db2.gz ONULSBMAGJYJNA-YLGVKUCZSA-N 0 0 627.739 1.563 1 0 KDAFRN CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)[O-] ZINC000029403735 562020293 /nfs/dbraw/zinc/02/02/93/562020293.db2.gz ONULSBMAGJYJNA-VERJEBBNSA-N 0 0 627.739 1.563 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029403743 562020234 /nfs/dbraw/zinc/02/02/34/562020234.db2.gz YKKQKXOFTRUMHD-BQSWGBOTSA-N 0 0 611.762 1.073 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)[O-] ZINC000029404888 562020389 /nfs/dbraw/zinc/02/03/89/562020389.db2.gz STPAXVLLCFADQC-QIBSBUDHSA-N 0 0 627.739 1.565 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000029405935 562020711 /nfs/dbraw/zinc/02/07/11/562020711.db2.gz HMEXSDPPTLXVOF-GOQCWZIISA-N 0 0 641.766 1.809 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000029405947 562020650 /nfs/dbraw/zinc/02/06/50/562020650.db2.gz XUBZJKQOLJQSQT-WAOXOFBASA-N 0 0 679.775 1.119 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029406043 562020714 /nfs/dbraw/zinc/02/07/14/562020714.db2.gz XPXZDWWAZUVRHS-HLFCFCHVSA-N 0 0 593.722 1.366 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000029406322 562020629 /nfs/dbraw/zinc/02/06/29/562020629.db2.gz MRQDXMMUBYFXSQ-QPGFMSSHSA-N 0 0 639.750 1.659 1 0 KDAFRN O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S1(=O)=O)Nc1nccs1 ZINC000029407284 562020917 /nfs/dbraw/zinc/02/09/17/562020917.db2.gz FEESVQMWSQCTLV-CNXCYTMISA-N 0 0 674.783 1.656 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407724 562021059 /nfs/dbraw/zinc/02/10/59/562021059.db2.gz QMIBKVBXPRNFIA-GIYJSHOWSA-N 0 0 643.738 1.269 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000029407735 562021090 /nfs/dbraw/zinc/02/10/90/562021090.db2.gz OWDOCURJLMAIAG-QPGFMSSHSA-N 0 0 673.833 1.906 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)[O-] ZINC000029407868 562021082 /nfs/dbraw/zinc/02/10/82/562021082.db2.gz DWYHGQBSKAPHNX-LBDWYMBGSA-N 0 0 613.712 1.175 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407874 562021051 /nfs/dbraw/zinc/02/10/51/562021051.db2.gz MLJIIULVLQPHGH-PRWKWXBKSA-N 0 0 593.722 1.366 1 0 KDAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408490 562021250 /nfs/dbraw/zinc/02/12/50/562021250.db2.gz IMASMZOZYZWXIC-GIYJSHOWSA-N 0 0 643.738 1.269 1 0 KDAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCN3CCOCC3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029409209 562021312 /nfs/dbraw/zinc/02/13/12/562021312.db2.gz QDOMYCPZQTWGPC-DPCYWBTJSA-N 0 0 554.596 1.995 1 0 KDAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCN3CCOCC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029409214 562021347 /nfs/dbraw/zinc/02/13/47/562021347.db2.gz QDOMYCPZQTWGPC-VVPROGHOSA-N 0 0 554.596 1.995 1 0 KDAFRN O=C(Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O)c1cccc(I)c1 ZINC000029411399 562021825 /nfs/dbraw/zinc/02/18/25/562021825.db2.gz OPKBULKSQYNGHO-XDMRBOTDSA-N 0 0 501.668 1.587 1 0 KDAFRN CNC(=O)CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000029411955 562021911 /nfs/dbraw/zinc/02/19/11/562021911.db2.gz ISFJKIAUJZLAIF-RQNVWYSMSA-N 0 0 555.653 1.412 1 0 KDAFRN COC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](CC(=O)[O-])N1CC[C@H](NC(=O)Cc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000029412801 562022154 /nfs/dbraw/zinc/02/21/54/562022154.db2.gz BDHMASHCRICMNC-YPRNFASGSA-N 0 0 595.697 1.338 1 0 KDAFRN Nc1cc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)ccn1 ZINC000029413021 562022322 /nfs/dbraw/zinc/02/23/22/562022322.db2.gz LDRITHUEJKBDDB-UHFFFAOYSA-N 0 0 508.025 1.724 1 0 KDAFRN CCOC(=O)CC[C@@H](NC(=O)c1ccc(N(C[C@@H]2CCc3nc(N)[nH]c(=O)c3N2)N=O)cc1)C(=O)OCC ZINC000029415077 562022785 /nfs/dbraw/zinc/02/27/85/562022785.db2.gz ARYXVSBYFJYSSQ-MAUKXSAKSA-N 0 0 529.554 1.272 1 0 KDAFRN CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C[C@@H]2CCc3nc(N)[nH]c(=O)c3N2)N=O)cc1)C(=O)OCC ZINC000029415080 562022765 /nfs/dbraw/zinc/02/27/65/562022765.db2.gz ARYXVSBYFJYSSQ-YJBOKZPZSA-N 0 0 529.554 1.272 1 0 KDAFRN CCOC(=O)CC[C@@H](NC(=O)c1ccc(N(C[C@H]2CCc3nc(N)[nH]c(=O)c3N2)N=O)cc1)C(=O)OCC ZINC000029415083 562022776 /nfs/dbraw/zinc/02/27/76/562022776.db2.gz ARYXVSBYFJYSSQ-CRAIPNDOSA-N 0 0 529.554 1.272 1 0 KDAFRN CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C[C@H]2CCc3nc(N)[nH]c(=O)c3N2)N=O)cc1)C(=O)OCC ZINC000029415086 562022778 /nfs/dbraw/zinc/02/27/78/562022778.db2.gz ARYXVSBYFJYSSQ-QAPCUYQASA-N 0 0 529.554 1.272 1 0 KDAFRN Nc1nc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cs1 ZINC000029415287 562022798 /nfs/dbraw/zinc/02/27/98/562022798.db2.gz YEEFWWDMOPQODK-UHFFFAOYSA-N 0 0 514.054 1.785 1 0 KDAFRN COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029415855 562022863 /nfs/dbraw/zinc/02/28/63/562022863.db2.gz ANSKJRGBKVMOGK-MRXNPFEDSA-N 0 0 540.023 1.011 1 0 KDAFRN Cc1cc(S(=O)(=O)c2ccc(N3C(=N)NC(=N)NC3(C)C)cc2)ccc1N1C(=N)NC(=N)NC1(C)C ZINC000029464142 562023633 /nfs/dbraw/zinc/02/36/33/562023633.db2.gz FDLLJWZGPNXRSQ-UHFFFAOYSA-N 0 0 510.628 1.199 1 0 KDAFRN CNC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000029465668 562024292 /nfs/dbraw/zinc/02/42/92/562024292.db2.gz BYMIQQAIXXQEHZ-NGXQKHRBSA-N 0 0 527.647 1.846 1 0 KDAFRN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029468485 562024949 /nfs/dbraw/zinc/02/49/49/562024949.db2.gz ANSKJRGBKVMOGK-INIZCTEOSA-N 0 0 540.023 1.011 1 0 KDAFRN CCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)CC ZINC000029469534 562025214 /nfs/dbraw/zinc/02/52/14/562025214.db2.gz KFZNONIHSWTLKK-KTHKBMNISA-N 0 0 603.761 1.684 1 0 KDAFRN C[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CC[C@@H]2[C@@H]1[C@@H](C)C(=O)N2C(=O)C1CC1 ZINC000029469805 562025349 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538.652 1.916 1 0 KDAFRN NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1Br ZINC000044431582 562657869 /nfs/dbraw/zinc/65/78/69/562657869.db2.gz OHQJNLNJNBFQEQ-UHFFFAOYSA-N 0 0 583.240 1.605 1 0 KDAFRN CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000044431623 562657867 /nfs/dbraw/zinc/65/78/67/562657867.db2.gz GVZIONLFUHXCGG-WPOSTLQVSA-N 0 0 548.629 1.364 1 0 KDAFRN CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1 ZINC000044460362 562657992 /nfs/dbraw/zinc/65/79/92/562657992.db2.gz UTNWCQOGZIRULH-UHFFFAOYSA-N 0 0 503.650 1.764 1 0 in-vitro KDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3SCC(=O)N3c3ccc(F)cc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000045245600 562659776 /nfs/dbraw/zinc/65/97/76/562659776.db2.gz RFIJXVUTHVMIII-GMLUQMLDSA-N 0 0 507.496 1.237 1 0 KDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3SCC(=O)N3c3ccc(F)cc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000045245601 562659723 /nfs/dbraw/zinc/65/97/23/562659723.db2.gz RFIJXVUTHVMIII-DIJFTKHXSA-N 0 0 507.496 1.237 1 0 KDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3SCC(=O)N3c3ccc(C)cc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000045252993 562659787 /nfs/dbraw/zinc/65/97/87/562659787.db2.gz RPMPKKQYKKKXSM-IKLNAOFOSA-N 0 0 503.533 1.406 1 0 KDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3SCC(=O)N3c3ccc(C)cc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000045252995 562659815 /nfs/dbraw/zinc/65/98/15/562659815.db2.gz RPMPKKQYKKKXSM-XHYAQGIWSA-N 0 0 503.533 1.406 1 0 KDAFRN CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000045257532 562659946 /nfs/dbraw/zinc/65/99/46/562659946.db2.gz MGYQOULZLCGAGW-NHYWBVRUSA-N 0 0 503.580 1.873 1 0 KDAFRN O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000045299114 562660363 /nfs/dbraw/zinc/66/03/63/562660363.db2.gz NKCVPKFVQNFFQV-IUODEOHRSA-N 0 0 517.455 1.985 1 0 KDAFRN CC1(C)OC[C@H](COCc2n[nH]nc2CNS(=O)(=O)c2ccc(I)cc2)O1 ZINC000045299654 562660439 /nfs/dbraw/zinc/66/04/39/562660439.db2.gz CRZFITRFQDMEIJ-LBPRGKRZSA-N 0 0 508.338 1.556 1 0 KDAFRN CC1(C)OC[C@@H](COCc2n[nH]nc2CNS(=O)(=O)c2ccc(I)cc2)O1 ZINC000045299656 562660409 /nfs/dbraw/zinc/66/04/09/562660409.db2.gz CRZFITRFQDMEIJ-GFCCVEGCSA-N 0 0 508.338 1.556 1 0 KDAFRN NC(=[NH2+])NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1N ZINC000045315771 562660851 /nfs/dbraw/zinc/66/08/51/562660851.db2.gz LICKHERMNUKXHP-INIZCTEOSA-N 0 0 503.503 1.514 1 0 KDAFRN NC(=[NH2+])NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1N ZINC000045319395 562660961 /nfs/dbraw/zinc/66/09/61/562660961.db2.gz NENWIXCUUFUHIH-KRWDZBQOSA-N 0 0 517.530 1.904 1 0 KDAFRN Cn1nc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)c2ccccc21 ZINC000045349734 562661728 /nfs/dbraw/zinc/66/17/28/562661728.db2.gz JAKRNMMDXPVKSB-OSKXVONFSA-N 0 0 502.980 1.851 1 0 KDAFRN CCOC(=O)N1CCC(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1 ZINC000045355376 562661864 /nfs/dbraw/zinc/66/18/64/562661864.db2.gz RRFFYQAIEDMMQD-UHFFFAOYSA-N 0 0 510.599 1.346 1 0 KDAFRN CCOC(=O)N1CCC(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(=O)NC)nn3C)CC4)CC2)CC1 ZINC000045358574 562661986 /nfs/dbraw/zinc/66/19/86/562661986.db2.gz SCWFKTCRDHIMRO-UHFFFAOYSA-N 0 0 524.626 1.607 1 0 KDAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000045374724 562662327 /nfs/dbraw/zinc/66/23/27/562662327.db2.gz YSICDSAEJSWQET-SDHOMARFSA-N 0 0 503.555 1.733 1 0 KDAFRN NC(=O)C[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045387242 562662423 /nfs/dbraw/zinc/66/24/23/562662423.db2.gz CQQDJPQXXKPGRQ-UGKGYDQZSA-N 0 0 521.578 1.598 1 0 KDAFRN NC(=O)C[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045387246 562662419 /nfs/dbraw/zinc/66/24/19/562662419.db2.gz CQQDJPQXXKPGRQ-SIKLNZKXSA-N 0 0 521.578 1.598 1 0 KDAFRN NC(=O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000045388523 562662475 /nfs/dbraw/zinc/66/24/75/562662475.db2.gz SJYCJTGBSSKKBW-UHFFFAOYSA-N 0 0 505.540 1.766 1 0 KDAFRN CCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)nc2c1=O ZINC000045495031 562662602 /nfs/dbraw/zinc/66/26/02/562662602.db2.gz GLENVIZFDNPZHM-UHFFFAOYSA-N 0 0 512.567 1.745 1 0 KDAFRN CCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C ZINC000045498292 562662791 /nfs/dbraw/zinc/66/27/91/562662791.db2.gz KJFABJLNZWRWRK-UZMOGPCDSA-N 0 0 511.575 1.653 1 0 KDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ncccc45)CC3)c(F)c2)C(=O)O1 ZINC000045498681 562662759 /nfs/dbraw/zinc/66/27/59/562662759.db2.gz CTGVKABJBNZZJC-KRWDZBQOSA-N 0 0 508.510 1.695 1 0 KDAFRN OC[C@H]1O[C@H](n2cnc3c2nc(NCCc2ccccc2)nc3NCCc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000049017591 562663308 /nfs/dbraw/zinc/66/33/08/562663308.db2.gz LIMDBZLCPGWALY-DYZUWXGSSA-N 0 0 506.563 1.453 1 0 KDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccccc2)nc3NCCc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000049017595 562663335 /nfs/dbraw/zinc/66/33/35/562663335.db2.gz LIMDBZLCPGWALY-PTGPVQHPSA-N 0 0 506.563 1.453 1 0 KDAFRN CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1)C(N)=O ZINC000049021622 562663361 /nfs/dbraw/zinc/66/33/61/562663361.db2.gz ZSTCRTSPANZSKQ-IBWSJITASA-N 0 0 512.582 1.060 1 0 KDAFRN COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1 ZINC000049033536 562663426 /nfs/dbraw/zinc/66/34/26/562663426.db2.gz MGOQYNDVFVFDMF-HJOGWXRNSA-N 0 0 511.619 1.528 1 0 KDAFRN COC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C=Cc1ccccc1 ZINC000049033713 562663473 /nfs/dbraw/zinc/66/34/73/562663473.db2.gz CILYGHOKSMHDPF-TYOAQRMGSA-N 0 0 506.559 1.417 1 0 KDAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O ZINC000049055081 562663891 /nfs/dbraw/zinc/66/38/91/562663891.db2.gz IUSGWDAMBBJURY-DIZVHYTASA-N 0 0 502.722 1.583 1 0 KDAFRN CN1C(=O)C(=C(NNC(c2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)C(=O)N(C)C1=O ZINC000049055560 562663903 /nfs/dbraw/zinc/66/39/03/562663903.db2.gz URYSCWBANFKNMJ-UHFFFAOYSA-N 0 0 516.514 1.004 1 0 KDAFRN CCc1ccc(Nc2nc(C(=O)OC)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1 ZINC000049066806 562663902 /nfs/dbraw/zinc/66/39/02/562663902.db2.gz AKNXPEFZSGMHTP-ANTGDGSKSA-N 0 0 504.496 1.695 1 0 KDAFRN O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCS2(=O)=O)CC1 ZINC000049067329 562663945 /nfs/dbraw/zinc/66/39/45/562663945.db2.gz RWLKISUTGNCKQR-HXUWFJFHSA-N 0 0 501.026 1.654 1 0 KDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4ccccn4)c3=O)c(F)c1C2 ZINC000049069306 562664044 /nfs/dbraw/zinc/66/40/44/562664044.db2.gz QBSCPSQOMZFKGD-AREMUKBSSA-N 0 0 500.490 1.984 1 0 KDAFRN COC(=O)c1nc(Nc2ccc(Cl)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049071375 562664126 /nfs/dbraw/zinc/66/41/26/562664126.db2.gz PJJDNHSOOCTJCX-YWTNHNAXSA-N 0 0 510.887 1.786 1 0 KDAFRN C[C@H](NC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2SC1(C)C)C(=O)OCc1ccccc1 ZINC000049088367 562664333 /nfs/dbraw/zinc/66/43/33/562664333.db2.gz IFGZZWQWQDYUGW-HVXFUGBPSA-N 0 0 507.568 1.962 1 0 KDAFRN OC[C@H]1O[C@H](n2cnc3c2nc(NCCc2ccc(O)cc2)nc3NCCc2ccccc2)[C@H](O)[C@@H]1O ZINC000049110029 562664513 /nfs/dbraw/zinc/66/45/13/562664513.db2.gz GIISKKROWUXNHA-DYZUWXGSSA-N 0 0 506.563 1.453 1 0 KDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(O)cc2)nc3NCCc2ccccc2)[C@H](O)[C@@H]1O ZINC000049110032 562664506 /nfs/dbraw/zinc/66/45/06/562664506.db2.gz GIISKKROWUXNHA-PTGPVQHPSA-N 0 0 506.563 1.453 1 0 KDAFRN COC(=O)c1nc(Nc2cccc(Cl)c2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049113057 562664589 /nfs/dbraw/zinc/66/45/89/562664589.db2.gz XDKQTNNDQGFCBF-YWTNHNAXSA-N 0 0 510.887 1.786 1 0 KDAFRN CN1C(=O)NC(=O)[C@]12Cc1cc(F)c(NC(=O)Cn3c4ccccc4n(-c4ccccn4)c3=O)cc1C2 ZINC000049113331 562664666 /nfs/dbraw/zinc/66/46/66/562664666.db2.gz DPZWFSFZJPJRKD-AREMUKBSSA-N 0 0 500.490 1.984 1 0 KDAFRN COc1cc(OC)cc([C@@H](CNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1 ZINC000049114149 562664712 /nfs/dbraw/zinc/66/47/12/562664712.db2.gz IMOWESORRYDLBB-CMOHQRLCSA-N 0 0 507.547 1.699 1 0 KDAFRN COc1cc(OC)cc([C@H](CNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1 ZINC000049114152 562664688 /nfs/dbraw/zinc/66/46/88/562664688.db2.gz IMOWESORRYDLBB-PCNBOHAESA-N 0 0 507.547 1.699 1 0 KDAFRN COc1cc(OC)cc([C@@H](CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1 ZINC000049114156 562664687 /nfs/dbraw/zinc/66/46/87/562664687.db2.gz IMOWESORRYDLBB-CIPJCTFPSA-N 0 0 507.547 1.699 1 0 KDAFRN COc1cc(OC)cc([C@H](CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1 ZINC000049114159 562664715 /nfs/dbraw/zinc/66/47/15/562664715.db2.gz IMOWESORRYDLBB-LMQUZHDGSA-N 0 0 507.547 1.699 1 0 KDAFRN COC(=O)c1nc(Nc2ccc(OC)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049115241 562664754 /nfs/dbraw/zinc/66/47/54/562664754.db2.gz UVJLVXZBABJLDD-SOAMZJECSA-N 0 0 506.468 1.141 1 0 KDAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccccn3)C1=O)N2 ZINC000049552097 562664801 /nfs/dbraw/zinc/66/48/01/562664801.db2.gz OKOLONVZWFKRPH-DOTOQJQBSA-N 0 0 517.589 1.989 1 0 KDAFRN COc1cc(O)c2c(=O)c(OC)c(-c3cccc(Cl)c3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1OC ZINC000049605382 562665802 /nfs/dbraw/zinc/66/58/02/562665802.db2.gz RIGJISSGXPNFJF-PBZAFYETSA-N 0 0 540.905 1.024 1 0 KDAFRN COc1cc(O)c2c(=O)c(OC)c(-c3cccc(Cl)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1OC ZINC000049605383 562665779 /nfs/dbraw/zinc/66/57/79/562665779.db2.gz RIGJISSGXPNFJF-MJRDPCKRSA-N 0 0 540.905 1.024 1 0 KDAFRN CC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](C)O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000049605923 562666407 /nfs/dbraw/zinc/66/64/07/562666407.db2.gz JWRBSSQDANQBHW-CJEXXILXSA-N 0 0 658.697 1.584 1 0 KDAFRN 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KDAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000101475656 562810895 /nfs/dbraw/zinc/81/08/95/562810895.db2.gz CPMZJHMJLBKLJD-KDWYQEDNSA-N 0 0 500.570 1.299 1 0 KDAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000101475659 562810920 /nfs/dbraw/zinc/81/09/20/562810920.db2.gz CPMZJHMJLBKLJD-LSSGJWBRSA-N 0 0 500.570 1.299 1 0 KDAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000101475664 562810906 /nfs/dbraw/zinc/81/09/06/562810906.db2.gz CPMZJHMJLBKLJD-PPFJXDSFSA-N 0 0 500.570 1.299 1 0 KDAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000101475666 562810922 /nfs/dbraw/zinc/81/09/22/562810922.db2.gz CPMZJHMJLBKLJD-HCNIQHPUSA-N 0 0 500.570 1.299 1 0 KDAFRN CC[C@H](C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000101476735 562810892 /nfs/dbraw/zinc/81/08/92/562810892.db2.gz KOKZVDDXZIBPED-CDEOHQIHSA-N 0 0 500.570 1.298 1 0 KDAFRN CC[C@H](C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000101476741 562810914 /nfs/dbraw/zinc/81/09/14/562810914.db2.gz KOKZVDDXZIBPED-ZWNUZVHXSA-N 0 0 500.570 1.298 1 0 KDAFRN COc1ccc(O[P@@](=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000101514307 562811199 /nfs/dbraw/zinc/81/11/99/562811199.db2.gz DKONISLAZWQZQR-XMPHZURCSA-N 0 0 628.637 1.597 1 0 KDAFRN CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514820 562811235 /nfs/dbraw/zinc/81/12/35/562811235.db2.gz VFMYMJOHTZZBTL-CIAFKFPVSA-N 0 0 532.711 1.281 1 0 KDAFRN CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514822 562811227 /nfs/dbraw/zinc/81/12/27/562811227.db2.gz VFMYMJOHTZZBTL-LRSLUSHPSA-N 0 0 532.711 1.281 1 0 KDAFRN CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3CCN2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514844 562811193 /nfs/dbraw/zinc/81/11/93/562811193.db2.gz XXADDAGOQMUQOS-WKCHPHFGSA-N 0 0 502.685 1.920 1 0 KDAFRN CCC(CC)C(=O)OCCN[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000101528222 562811259 /nfs/dbraw/zinc/81/12/59/562811259.db2.gz HPQXBYDTLXUWPB-GTTUGTBCSA-N 0 0 554.537 1.608 1 0 KDAFRN CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C[C@H](O)CN(C)S(C)(=O)=O)c1=O ZINC000101531638 562811273 /nfs/dbraw/zinc/81/12/73/562811273.db2.gz HXLOHDZQBKCUCR-PLACYPQZSA-N 0 0 504.653 1.560 1 0 KDAFRN CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3/C=C(/C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C ZINC000101579280 562811302 /nfs/dbraw/zinc/81/13/02/562811302.db2.gz ICLRQQSDLHKALI-RMSZVCEZSA-N 0 0 508.564 1.758 1 0 KDAFRN COC(=O)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O)Oc1ccccc1)C(C)C ZINC000101621890 562811405 /nfs/dbraw/zinc/81/14/05/562811405.db2.gz HPXBTPGTPDQDJY-MMUXAPFOSA-N 0 0 536.482 1.019 1 0 KDAFRN 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ZINC000101688138 562811773 /nfs/dbraw/zinc/81/17/73/562811773.db2.gz LTFNLXMDXBVLTB-CAOPOOECSA-N 0 0 540.510 1.216 1 0 KDAFRN COc1ccc(O[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000101706100 562812010 /nfs/dbraw/zinc/81/20/10/562812010.db2.gz BDWPVYROVGDFJY-RNNPWVFDSA-N 0 0 582.543 1.254 1 0 KDAFRN COc1ccc(O[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000101706102 562811997 /nfs/dbraw/zinc/81/19/97/562811997.db2.gz BDWPVYROVGDFJY-UQVHBZMQSA-N 0 0 582.543 1.254 1 0 KDAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=c1c(=O)n3nccc3n(Cc3ccccc3)c1=O)N2 ZINC000101790473 562812103 /nfs/dbraw/zinc/81/21/03/562812103.db2.gz FXXLAKILLKWHJG-UHFFFAOYSA-N 0 0 514.545 1.182 1 0 KDAFRN CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc21 ZINC000101836898 562812273 /nfs/dbraw/zinc/81/22/73/562812273.db2.gz BWFYTQBBAWPTLN-WCSMSKBGSA-N 0 0 562.516 1.733 1 0 KDAFRN 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562857063 /nfs/dbraw/zinc/85/70/63/562857063.db2.gz YEJRZZOSCMUPGU-NRFANRHFSA-N 0 0 564.695 1.932 1 0 KDAFRN CC[C@@H](C)NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](C)CC ZINC000169323465 562857065 /nfs/dbraw/zinc/85/70/65/562857065.db2.gz LROPNWQXJNIUJC-WWMYMODYSA-N 0 0 564.695 1.929 1 0 KDAFRN CC[C@H](C)NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](C)CC ZINC000169323469 562857046 /nfs/dbraw/zinc/85/70/46/562857046.db2.gz LROPNWQXJNIUJC-FIKGOQFSSA-N 0 0 564.695 1.929 1 0 KDAFRN CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000169325130 562857563 /nfs/dbraw/zinc/85/75/63/562857563.db2.gz NWUZVLDOGPFCBW-LBBUGJAGSA-N 0 0 760.937 1.210 1 0 KDAFRN CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1cccc2ccccc21 ZINC000169326334 562857801 /nfs/dbraw/zinc/85/78/01/562857801.db2.gz NYISVGLBGHJVFT-GSDHBNRESA-N 0 0 560.655 1.553 1 0 KDAFRN 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ZINC000100084886 562806760 /nfs/dbraw/zinc/80/67/60/562806760.db2.gz RLIRIECCVMDDQV-HMFYCAOWSA-N 0 0 509.629 1.132 3 0 KDAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2cn(nn2)CCCC1=O ZINC000100209625 562806861 /nfs/dbraw/zinc/80/68/61/562806861.db2.gz FLBHXJCYMARYBO-WWMYMODYSA-N 0 0 514.048 1.777 3 0 KDAFRN COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000100209997 562806867 /nfs/dbraw/zinc/80/68/67/562806867.db2.gz AWVASGRLDZTAAI-HMFYCAOWSA-N 0 0 509.629 1.132 3 0 KDAFRN COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000100210171 562806860 /nfs/dbraw/zinc/80/68/60/562806860.db2.gz AWVASGRLDZTAAI-FGSXEWAUSA-N 0 0 509.629 1.132 3 0 KDAFRN COc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000100210210 562806870 /nfs/dbraw/zinc/80/68/70/562806870.db2.gz RLIRIECCVMDDQV-FGSXEWAUSA-N 0 0 509.629 1.132 3 0 KDAFRN COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000100210500 562806877 /nfs/dbraw/zinc/80/68/77/562806877.db2.gz QLGFDRXFQQZFKX-WAOWUJCRSA-N 0 0 509.629 1.132 3 0 KDAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)OCc2cn(nn2)CCCC1=O ZINC000100353988 562806904 /nfs/dbraw/zinc/80/69/04/562806904.db2.gz DWMMWNDNBKCTFC-IECBHUPTSA-N 0 0 551.666 1.285 3 0 KDAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)OCc2cn(nn2)CCCC1=O ZINC000100363064 562806878 /nfs/dbraw/zinc/80/68/78/562806878.db2.gz DWMMWNDNBKCTFC-IMWIBFENSA-N 0 0 551.666 1.285 3 0 KDAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)OCc2cn(nn2)CCCC1=O ZINC000100374703 562806884 /nfs/dbraw/zinc/80/68/84/562806884.db2.gz YWNWDKHJMGALNS-REHUZNOOSA-N 0 0 545.666 1.309 3 0 KDAFRN O=C(Nc1ccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2c1)NC(c1ccccc1)c1ccccc1 ZINC000104129639 562825072 /nfs/dbraw/zinc/82/50/72/562825072.db2.gz HFUFMZSJEJADED-PRDVQWLOSA-N 0 0 504.543 1.989 3 0 KDAFRN Cc1ccc(S(=O)(=O)N2C[C@]3(OC(=O)NC4CC4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(O)C2)cc1 ZINC000169299262 562852755 /nfs/dbraw/zinc/85/27/55/562852755.db2.gz OUSRCXSIAUMQCC-RPBOFIJWSA-N 0 0 568.649 1.980 3 0 KDAFRN Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NC3CC3)C2)cc1 ZINC000169299263 562852758 /nfs/dbraw/zinc/85/27/58/562852758.db2.gz OUSRCXSIAUMQCC-DQEYMECFSA-N 0 0 568.649 1.980 3 0 KDAFRN